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   Atoms and molecules.
      General problems of atomic and molecular physics.
         Methods of the quantum mechanics of atoms and molecules.
            Molecules.
Mode coupling and multiquantum vibrational excitations in Feshbach-resonant positron annihilation in molecules
G. F. Gribakin, J. F. Stanton, J. R. Danielson, M. R. Natisin, and C. M. Surko
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 96, No: 6 , published: 22 December 2017
Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects
Sebastian Mai, Hugo Gattuso, Maria Fumanal, Aurora Muñoz-Losa, Antonio Monari, Chantal Daniel and Leticia González
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3+
LeeAnn M. Sager and Srinivasan S. Iyengar
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Electric field controllable magnetic coupling of localized spins mediated by itinerant electrons: a toy model
Andrew Palii, Sergey Aldoshin, Boris Tsukerblat, Juan Modesto Clemente-Juan, Alejandro Gaita-Ariño and Eugenio Coronado
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 October 2017
General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory
Loïc M. Roch and Kim K. Baldridge
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 October 2017
Theoretical study of (e, 2e) processes for valence orbitals of CH4 using a multicenter distorted-wave method
Maomao Gong, Xingyu Li, Song Bin Zhang, Ling Liu, Yong Wu, Jianguo Wang, Yizhi Qu, and Xiangjun Chen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 96, No: 4 , published: 11 October 2017
Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protonsv
Laura Pedraza-González, Jorge Charry, William Quintero, Jorge Alí-Torres and Andrés Reyes
Phys. Chem. Chem. Phys., Vol: 19, No: 37 , published: 07 October 2017
Solvation of Li+ by argon: how important are three-body forces?
Frederico V. Prudente, Jorge M. C. Marques and Francisco B. Pereira
Phys. Chem. Chem. Phys., Vol: 19, No: 37 , published: 07 October 2017
Investigating the electronic properties and structural features of MgH and of MgH anions
L. González-Sánchez, S. Gómez-Carrasco, A. M. Santadaría, F. A. Gianturco, and R. Wester
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 96, No: 4 , published: 06 October 2017
Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M–(C2NH5)n
Bo Li, Chao Xu, Xuan Xu, Chaoyuan Zhu and Feng Long Gu
Phys. Chem. Chem. Phys., Vol: 19, No: 35 , published: 21 September 2017
Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes
Wei Shen, Wenting Zhang and Chaoyuan Zhu
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree–Fock
John A. Gomez, Matthias Degroote, Jinmo Zhao, Yiheng Qiu and Gustavo E. Scuseria
Phys. Chem. Chem. Phys., Vol: 19, No: 33 , published: 07 September 2017
Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes
Takeshi Yamane, Kenji Sugisaki, Tomoki Nakagawa, Hideto Matsuoka, Takahisa Nishio, Shigemori Kinjyo, Nobuyuki Mori, Satoshi Yokoyama, Chika Kawashima, Naoki Yokokura, Kazunobu Sato, Yuki Kanzaki, Daisuke Shiomi, Kazuo Toyota, David H. Dolphin, Wei-Ching Lin, Charles A. McDowell, Makoto Tadokoro and Takeji Takui
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 18 August 2017
XUV/X-ray light and fast ions for ultrafast chemistry
P. Bolognesi, L. Bañares and M. Alcamí
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
A perspective for investigating photo-induced molecular dynamics from within with femtosecond free electron lasers
Nora Berrah
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
Ab initio calculation of inelastic scattering
Andrés Moreno Carrascosa and Adam Kirrander
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
Vinícius Vaz da Cruz, Emelie Ertan, Rafael C. Couto, Sebastian Eckert, Mattis Fondell, Marcus Dantz, Brian Kennedy, Thorsten Schmitt, Annette Pietzsch, Freddy F. Guimarães, Hans Ågren, Faris Gel'mukhanov, Michael Odelius, Alexander Föhlisch and Victor Kimberg
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
Accelerating direct quantum dynamics using graphical processing units
T. J. Penfold
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
On the metastability of doubly charged homonuclear diatomics
Felipe Fantuzzi, Thiago M. Cardozo and Marco A. C. Nascimento
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
Modeling cooperative effects in halogen-bonded infinite linear chains
Francisco Adasme-Carreño, Jans Alzate-Morales and Joel Ireta
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 28 July 2017
Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory
Donghai Yu, Chunying Rong, Tian Lu, Pratim K. Chattaraj, Frank De Proft and Shubin Liu
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 28 July 2017
Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions
Andreas Heßelmann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 6 , published: 28 June 2017
Is there any fundamental difference between ionic, covalent, and others types of bond? A canonical perspective on the question
Jay R. Walton, Luis A. Rivera-Rivera, Robert R. Lucchese and John W. Bevan
Phys. Chem. Chem. Phys., Vol: 19, No: 24 , published: 28 June 2017
Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions
Sergiy Bubin, Monika Stanke, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 6 , published: 26 June 2017
Computing distance distributions from dipolar evolution data with overtones: RIDME spectroscopy with Gd(III)-based spin labels
Katharina Keller, Valerie Mertens, Mian Qi, Anna I. Nalepa, Adelheid Godt, Anton Savitsky, Gunnar Jeschke and Maxim Yulikov
Phys. Chem. Chem. Phys., Vol: 19, No: 27 , published: 23 June 2017
Vibrationally assisted below-threshold ionization
Spencer L. Horton, Yusong Liu, Pratip Chakraborty, Spiridoula Matsika, and Thomas Weinacht
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 6 , published: 15 June 2017
Orientation dependence of harmonic emission from vibrating HeH2+ versus HeT2+: Effects of a permanent dipole
Y. P. Li, S. J. Yu, W. Y. Li, and Y. J. Chen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 6 , published: 14 June 2017
Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation used
Ignacy Cukrowski and Pavel M. Polestshuk
Phys. Chem. Chem. Phys., Vol: 19, No: 25 , published: 30 May 2017
Heavy ligand atom induced large magnetic anisotropy in Mn(II) complexes
Sabyasachi Roy Chowdhury and Sabyashachi Mishra
Phys. Chem. Chem. Phys., Vol: 19, No: 25 , published: 30 May 2017
Relativistic corrections for the ground electronic state of molecular hydrogen
Mariusz Puchalski, Jacek Komasa, and Krzysztof Pachucki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 5 , published: 25 May 2017
Relativistic corrections for the ground electronic state of molecular hydrogen
Mariusz Puchalski, Jacek Komasa, and Krzysztof Pachucki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 5 , published: 25 May 2017
Complex magnetic orders in small cobalt–benzene molecules
J. W. González, T. Alonso-Lanza, F. Delgado, F. Aguilera-Granja and A. Ayuela
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 18 May 2017
Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions
Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer
János Sarka, Attila G. Császár and Edit Mátyus
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Sigma-hole carbon-bonding interactions in carbon–carbon double bonds: an unnoticed contact
D. Quiñonero
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Electronic structure and time-dependent description of rotational predissociation of LiH
P. Jasik, J. E. Sienkiewicz, J. Domsta and N. E. Henriksen
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 17 May 2017
Interaction of molecular nitrogen with free-electron-laser radiation
H. I. B. Banks, D. A. Little, J. Tennyson and A. Emmanouilidou
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 17 May 2017
Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians
Tao Zeng and Issaka Seidu
Phys. Chem. Chem. Phys., Vol: 19, No: 18 , published: 14 May 2017
The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1)2 aromatic fullerenes
Alvaro Muñoz-Castro
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Towards a formal definition of static and dynamic electronic correlations
Carlos L. Benavides-Riveros, Nektarios N. Lathiotakis and Miguel A. L. Marques
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics
Vivek K. Yadav and Michael L. Klein
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
Pragya Verma and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes
Pragya Verma, Zoltan Varga, Johannes E. M. N. Klein, Christopher J. Cramer, Lawrence Que and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
The rotational dynamics of H2 adsorbed in covalent organic frameworks
Tony Pham, Katherine A. Forrest, Matthew Mostrom, Joseph R. Hunt, Hiroyasu Furukawa, Juergen Eckert and Brian Space
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Prediction of low-field nuclear singlet lifetimes with molecular dynamics and quantum-chemical property surface
Pär Håkansson
Phys. Chem. Chem. Phys., Vol: 19, No: 16 , published: 28 April 2017
High-resolution spectroscopy of Rydberg molecular states of Rb285 near the 5s+7p asymptote
R. A. Carollo, J. L. Carini, E. E. Eyler, P. L. Gould, and W. C. Stwalley
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 4 , published: 26 April 2017
Infrared-pump–x-ray-probe spectroscopy of vibrationally excited molecules
Nina Ignatova, Vinícius V. da Cruz, Rafael C. Couto, Emilie Ertan, Michael Odelius, Hans Ågren, Freddy F. Guimarães, Andrei Zimin, Sergey P. Polyutov, Faris Gel'mukhanov, and Victor Kimberg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 4 , published: 07 April 2017
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti and Giacomo Prampolini
Phys. Chem. Chem. Phys., Vol: 19, No: 13 , published: 07 April 2017
In search of the best DFT functional for dealing with organic anionic species
José L. Borioni, Marcelo Puiatti, D. Mariano A. Vera and Adriana B. Pierini
Phys. Chem. Chem. Phys., Vol: 19, No: 13 , published: 07 April 2017
Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization
Matti Hanni, Perttu Lantto, Michal Repiský, Jiří Mareš, Brian Saam, and Juha Vaara
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 3 , published: 31 March 2017
Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective
Elham Khosravi, Ali Abedi, Angel Rubio and Neepa T. Maitra
Phys. Chem. Chem. Phys., Vol: 19, No: 12 , published: 28 March 2017
Recollision as a probe of magnetic-field effects in nonsequential double ionization
A. Emmanouilidou and T. Meltzer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 3 , published: 07 March 2017
Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?
Aurelie Perveaux, Maxime Lorphelin, Benjamin Lasorne and David Lauvergnat
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Electron-nuclear correlation in above-threshold double ionization of molecules
Peifen Lu, Wenbin Zhang, Xiaochun Gong, Qiying Song, Kang Lin, Qinying Ji, Junyang Ma, Feng He, Heping Zeng, and Jian Wu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 3 , published: 06 March 2017
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory
Junwei Lucas Bao, Xin Zhang, Xuefei Xu and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 19, No: 8 , published: 28 February 2017
Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl–[H with combining right harpoon above (vector)]stretching band in the gaseous (CH3)2O⋯HCl complex
Najeh Rekik, Jamal Suleiman, Paul Blaise, Marek J. Wojcik, Henryk T. Flakus and Takahito Nakajima
Phys. Chem. Chem. Phys., Vol: 19, No: 8 , published: 28 February 2017
Verifying thermodynamic equilibrium of molecular manifolds: Kennard-Stepanov spectroscopy of a molecular gas
Stavros Christopoulos, Dominik Möller, Roberto Cota, Benedikt Gerwers, and Martin Weitz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 2 , published: 27 February 2017
Prediction of metastable AlS2+ dications in the gas phase
Karim Elhadj Merabti, Bilel Mehnen, Sihem Azizi, Saida Ben Yaghlane, Nejm Eddine Jaidane, Muneerah Mogren Al Mogren, and Majdi Hochlaf
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 2 , published: 21 February 2017
Effects of exchange-correlation potentials on the density-functional description of C60 versus C240 photoionization
Jinwoo Choi, EonHo Chang, Dylan M. Anstine, Mohamed El-Amine Madjet, and Himadri S. Chakraborty
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 2 , published: 07 February 2017
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements
Zhanli Cao, Zhendong Li, Fan Wang and Wenjian Liu
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
Nonadiabatic photodynamics and UV absorption spectrum of all-trans-octatetraene
Igor Lyskov, Horst Köppel and Christel M. Marian
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
Molecular electronic structure in one-dimensional Coulomb systems
Caleb J. Ball, Pierre-François Loos and Peter M. W. Gill
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
Torsional and rotational couplings in nonrigid molecules
Juan J. Omiste and Lars Bojer Madsen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 2 , published: 01 February 2017
Quantum ergodicity breaking in semi-classical electron transfer dynamics
Igor Goychuk
Phys. Chem. Chem. Phys., Vol: 19, No: 4 , published: 28 January 2017
A full dimensional potential for H2O2 (X1A) covering all dissociation channels
Daniela V. Coelho and João Brandão
Phys. Chem. Chem. Phys., Vol: 19, No: 2 , published: 14 January 2017
Two-dimensional optical spectroscopy of homo- and heterodimers
Johannes Wehner and Volker Engel
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
An ab initio study of the ground and excited electronic states of the methyl radical
A. Zanchet, L. Bañares, M. L. Senent and A. García-Vela
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems
Ulrich Kuenzer, Jan-Andrè Sorarù and Thomas S. Hofer
Phys. Chem. Chem. Phys., Vol: 18, No: 46 , published: 14 December 2016
Nature of the chemical bond from the point of view of the degree of overlapping of electron shells for ions, atoms, and molecules
Zhyganiuk I.V.
Доп. Нац. АН Украïни, Vol: 2016, No: 12 , published: 01 December 2016
Tuning the vibrational coupling of H3O+ by changing its solvation environment
Jake A. Tan, Jheng-Wei Li, Cheng-chau Chiu, Hsin-Yi Liao, Hai Thi Huynh and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 18, No: 44 , published: 28 November 2016
Exchange potentials for semi-classical electrons
Judith Herzfeld and Solen Ekesan
Phys. Chem. Chem. Phys., Vol: 18, No: 44 , published: 28 November 2016
Ionization propensity and electron momentum distribution of the toluene S1 excited state studied by time-resolved binary (e,2e) spectroscopy
Masakazu Yamazaki, Yaguo Tang, and Masahiko Takahashi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 5 , published: 22 November 2016
Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems
Rui-Qin Zhang, Yan-Ling Zhao, Fei Qi, Klaus Hermann and Michel A. Van Hove
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
Dynamic nuclear polarisation by thermal mixing: quantum theory and macroscopic simulations
Alexander Karabanov, Grzegorz Kwiatkowski, Carlo U. Perotto, Daniel Wiśniewski, Jonathan McMaster, Igor Lesanovsky and Walter Köckenberger
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
Calculation of Stark resonance parameters for valence orbitals of the water molecule
Susana Arias Laso and Marko Horbatsch
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 5 , published: 14 November 2016
Transition path time distribution and the transition path free energy barrier
Eli Pollak
Phys. Chem. Chem. Phys., Vol: 18, No: 41 , published: 07 November 2016
Application of classical simulations for the computation of vibrational properties of free molecules
Denis S. Tikhonov, Dmitry I. Sharapa, Jan Schwabedissen and Vladimir V. Rybkin
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach
Laura Pedraza-González, Jonathan Romero, Jorge Alí-Torres and Andrés Reyes
Phys. Chem. Chem. Phys., Vol: 18, No: 39 , published: 21 October 2016
Quantum effects of nuclear motion in three-particle diatomic ions
Adam L. Baskerville, Andrew W. King, and Hazel Cox
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 4 , published: 14 October 2016
Pseudocontact shifts from mobile spin labels
Elizaveta A. Suturina and Ilya Kuprov
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Density functional theory and an experimentally-designed energy functional of electron density
David A. Miranda and Paulo R. Bueno
Phys. Chem. Chem. Phys., Vol: 18, No: 37 , published: 07 October 2016
Algebraic theory of endohedrally confined diatomic molecules: Application to H2@C60
Lorenzo Fortunato and Francisco Pérez-Bernal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 3 , published: 14 September 2016
Chiral rotational spectroscopy
Robert P. Cameron, Jörg B. Götte, and Stephen M. Barnett
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 3 , published: 08 September 2016
Simple model for analyzing Efimov energy and three-body recombination of three identical bosons with van der Waals interactions
Jing-Lun Li, Xue-Jin Hu, Yong-Chang Han, and Shu-Lin Cong
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 3 , published: 08 September 2016
Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative
Yanli Liu, Javier Cerezo, Fabrizio Santoro, Antonio Rizzo, Na Lin and Xian Zhao
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 September 2016
Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations
János Sarka, Attila G. Császár, Stuart C. Althorpe, David J. Wales and Edit Mátyus
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 September 2016
Rydberg and continuum states of the HeH+ molecular ion: Variational R-matrix and multichannel quantum defect theory calculations
I. Bouhali, S. Bezzaouia, M. Telmini, and Ch. Jungen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 2 , published: 31 August 2016
Origin of the step structure of molecular exchange–correlation potentials
Sviataslau V. Kohut, Alexander M. Polgar and Viktor N. Staroverov
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
Time-dependent Dyson orbital theory
O. V. Gritsenko and E. J. Baerends
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
Analytical gradients for excitation energies from frozen-density embedding
Arseny Kovyrshin and Johannes Neugebauer
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
Time-dependent density functional theory beyond Kohn–Sham Slater determinants
Johanna I. Fuks, Søren E. B. Nielsen, Michael Ruggenthaler and Neepa T. Maitra
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2
Christopher South, Avijit Shee, Debashis Mukherjee, Angela K. Wilson and Trond Saue
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(II) macrocycle complex
Bob Martin and Jochen Autschbach
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved
Stig Rune Jensen, Tor Flå, Dan Jonsson, Rune Sørland Monstad, Kenneth Ruud and Luca Frediani
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model
Yoshio Nishimoto and Dmitri G. Fedorov
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Complete analytic anharmonic hyper-Raman scattering spectra
Yann Cornaton, Magnus Ringholm and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Robert Zaleśny, Marc Garcia-Borràs, Robert W. Góra, Miroslav Medved' and Josep M. Luis
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Excited states in large molecular systems through polarizable embedding
Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen and Jacob Kongsted
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Confinement-induced resonances in ultracold atom-ion systems
V. S. Melezhik and A. Negretti
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 2 , published: 08 August 2016
Hydrogen bond cooperativity and anticooperativity within the water hexamer
José Manuel Guevara-Vela, Eduardo Romero-Montalvo, Víctor Arturo Mora Gómez, Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco, Ángel Martín Pendás and Tomás Rocha-Rinza
Phys. Chem. Chem. Phys., Vol: 18, No: 29 , published: 07 August 2016
Non-linear photoelectron effect contributes to the formation of negative matrix ions in UV-MALDI
E. Alonso and R. Zenobi
Phys. Chem. Chem. Phys., Vol: 18, No: 29 , published: 07 August 2016
Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24
Suehiro Iwata, Dai Akase, Misako Aida and Sotiris S. Xantheas
Phys. Chem. Chem. Phys., Vol: 18, No: 29 , published: 07 August 2016
Релятивистский эффект Яна-Теллера Gg[3/2]×(t2g + eg) в кубических и октаэдрических молекулах
Полуянов Л.В., Волохов В.М.
Изв. РАН. Сер. хим., Vol: 2016, No: 8 , published: 01 August 2016
Stretching and bending dynamics in triatomic ultralong-range Rydberg molecules
Christian Fey, Markus Kurz, and Peter Schmelcher
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 1 , published: 28 July 2016
Hückel–Hubbard–Ohno modeling of π-bonds in ethene and ethyne with application to trans-polyacetylene
Máté Timár, Gergely Barcza, Florian Gebhard, Libor Veis and Örs Legeza
Phys. Chem. Chem. Phys., Vol: 18, No: 28 , published: 28 July 2016
Characteristic infrared intensities of carbonyl stretching vibrations
Wagner E. Richter, Arnaldo F. Silva, Luciano N. Vidal and Roy E. Bruns
Phys. Chem. Chem. Phys., Vol: 18, No: 26 , published: 14 July 2016
Theoretical investigation of alignment-dependent intense-field fragmentation of acetylene
Katharina Doblhoff-Dier, Markus Kitzler, and Stefanie Gräfe
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 1 , published: 06 July 2016
An investigation on the structure, spectroscopy and thermodynamic aspects of Br2(−)(H2O)n clusters using a conjunction of stochastic and quantum chemical methods
Pulak Naskar and Pinaki Chaudhury
Phys. Chem. Chem. Phys., Vol: 18, No: 24 , published: 28 June 2016
Quantum and classical dynamics of H + CaCl(X 2Σ+) → HCl + Ca(1S) reaction and vibrational energy levels of the HCaCl complex
Rui Shan Tan, Huan Chen Zhai, Feng Gao, Dianmin Tong and Shi Ying Lin
Phys. Chem. Chem. Phys., Vol: 18, No: 23 , published: 21 June 2016
Inner-shell photoexcitations as probes of the molecular ions CH+, OH+, and SiH+: Measurements and theory
J.-P. Mosnier, E. T. Kennedy, P. van Kampen, D. Cubaynes, S. Guilbaud, N. Sisourat, A. Puglisi, S. Carniato, and J.-M. Bizau
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 6 , published: 14 June 2016
Nuclear size effects in vibrational spectra
Adel Almoukhalalati, Avijit Shee and Trond Saue
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
МЕТОД РАСЧЕТА ЭЛЕКТРОННЫХ СОСТОЯНИЙ БОЛЬШИХ МОЛЕКУЛ С ИСПОЛЬЗОВАНИЕМ ОДНОЦЕНТРОВЫХ ФУНКЦИЙ ФРАГМЕНТОВ
Грибов Л.А.
Докл. РАН, Vol: 471, No: 6 , published: 06 June 2016
A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion
Janusz Cukras, Joanna Kauczor, Patrick Norman, Antonio Rizzo, Geert L. J. A. Rikken and Sonia Coriani
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Electronic binding energy and thermal relaxation of Li and LiNa atomic alloying clusters
Maolin Bo, Yongling Guo, Yan Wang, Yonghui Liu, Cheng Peng, Chang Q. Sun and Yongli Huang
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Pair-eigenstates and mutual alignment of coupled molecular rotors in a magnetic field
Ketan Sharma and Bretislav Friedrich
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Origin-independent two-photon circular dichroism calculations in coupled cluster theory
Daniel H. Friese, Christof Hättig and Antonio Rizzo
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis
O. A. Stasyuk, H. Szatylowicz, T. M. Krygowski and C. Fonseca Guerra
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Unification of ground-state aromaticity criteria – structure, electron delocalization, and energy – in light of the quantum chemical topology
Zahra Badri and Cina Foroutan-Nejad
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Can the current density map topology be extracted from the nucleus independent chemical shifts?
Sofie Van Damme, Guillaume Acke, Remco W. A. Havenith and Patrick Bultinck
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Topological definition of ring currents
Paolo Lazzeretti
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Decay rate of real space delocalization measures: a comparison between analytical and test systems
A. Gallo-Bueno, E. Francisco and A. Martín Pendás
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
The making of ring currents
Guglielmo Monaco and Riccardo Zanasi
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Electron conjugation versus π–π repulsion in substituted benzenes: why the carbon–nitrogen bond in nitrobenzene is longer than in aniline
Huaiyu Zhang, Xiaoyu Jiang, Wei Wu and Yirong Mo
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Understanding conductivity in molecular switches: a real space approach in octaphyrins
T. Woller, N. Ramos-Berdullas, M. Mandado, M. Alonso, F. de Proft and J. Contreras-García
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Development of semiclassical molecular dynamics simulation method
Hiroki Nakamura, Shinkoh Nanbu, Yoshiaki Teranishi and Ayumi Ohta
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Orbital Feshbach resonances with a small energy gap between open and closed channels
Yanting Cheng, Ren Zhang, and Peng Zhang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 4 , published: 22 April 2016
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
Sebastian Fernandez-Alberti, Dmitry V. Makhov, Sergei Tretiak and Dmitrii V. Shalashilin
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
Origin of distinct structural symmetry of the neopentane cation in the ground electronic state compared to the methane cation
T. Mondal
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
Gianluca Del Frate, Fabio Bellina, Giordano Mancini, Giulia Marianetti, Pierpaolo Minei, Andrea Pucci and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Permanent electric dipole moments of alkaline-earth-metal monofluorides: Interplay of relativistic and correlation effects
V. S. Prasannaa, S. Sreerekha, M. Abe, V. M. Bannur, and B. P. Das
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 4 , published: 13 April 2016
Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives
Tiago Vinicius Alves, Luis Simón-Carballido, Fernando Rei Ornellas and Antonio Fernández-Ramos
Phys. Chem. Chem. Phys., Vol: 18, No: 13 , published: 07 April 2016
Feshbach resonances and weakly bound molecular states of boson-boson and boson-fermion NaK pairs
Alexandra Viel and Andrea Simoni
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 4 , published: 05 April 2016
Direct optical access to the triplet manifold of states in H2
Ch. Jungen and M. Glass-Maujean
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 3 , published: 22 March 2016
Coupled electron-nuclear dynamics in resonant 1σ2π x-ray Raman scattering of CO molecules
Rafael C. Couto, Marco Guarise, Alessandro Nicolaou, Nicolas Jaouen, Gheorghe S. Chiuzbăian, Jan Lüning, Victor Ekholm, Jan-Erik Rubensson, Conny Såthe, Franz Hennies, Freddy F. Guimarães, Hans Ågren, Faris Gel'mukhanov, Loïc Journel, Marc Simon, and Victor Kimberg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 3 , published: 17 March 2016
Magnetic susceptibility of actinide(III) cations: an experimental and theoretical study
Matthieu Autillo, Laetitia Guerin, Hélène Bolvin, Philippe Moisy and Claude Berthon
Phys. Chem. Chem. Phys., Vol: 18, No: 9 , published: 07 March 2016
Гамильтониан для электронно-колебательно-вращательной задачи в теории молекул
Грибов Л.А.
Докл. РАН, Vol: 467, No: 1 , published: 01 March 2016
Определение параметров основного колебательного состояния молекулы С2D4
Фомченко А.Л., Чжан Ф., Громова О.В., Буттерсак Т.
Изв. вузов. Физ., Vol: 59, No: 3 , published: 01 March 2016
A critical assessment of methods to recover information from averaged data
Enrico Ravera, Luca Sgheri, Giacomo Parigi and Claudio Luchinat
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Deconstructing field-induced ketene isomerization through Lagrangian descriptors
Galen T. Craven and Rigoberto Hernandez
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
Three-photon circular dichroism: towards a generalization of chiroptical non-linear light absorption
Daniel H. Friese and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
Analytic calculations of anharmonic infrared and Raman vibrational spectra
Yann Cornaton, Magnus Ringholm, Orian Louant and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
An experimental and theoretical study of core–valence double ionisation of acetaldehyde (ethanal)
S. Zagorodskikh, M. Vapa, O. Vahtras, V. Zhaunerchyk, M. Mucke, J. H. D. Eland, R. J. Squibb, P. Linusson, K. Jänkälä, H. Ågren and R. Feifel
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Global optimization of clusters of rigid molecules using the artificial bee colony algorithm
Jun Zhang and Michael Dolg
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
The van der Waals interactions in rare-gas dimers: the role of interparticle interactions
Yu-Ting Chen, Kerwin Hui and Jeng-Da Chai
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Exploring the role of the 3-center–4-electron bond in hypervalent λ3-iodanes using the methodology of domain averaged Fermi holes
Halua Pinto de Magalhães, Hans Peter Lüthi and Patrick Bultinck
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
Promoting and inhibiting tunneling via nuclear motions
Attila G. Császár and Tibor Furtenbacher
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
Adiabatic electronic flux density: A Born-Oppenheimer broken-symmetry ansatz
Vincent Pohl and Jean Christophe Tremblay
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 1 , published: 12 January 2016
Proton transfer in acetylacetone and its α-halo derivatives
Fatemeh Dolati, Sayyed Faramarz Tayyari, Mohammad Vakili and Yan Alexander Wang
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
The role of interparticle interaction and environmental coupling in a two-particle open quantum system
Humberto G. Laguna, Robin P. Sagar, David G. Tempel and Alán Aspuru-Guzik
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Identification of overlapping resonances in dissociative electron attachment to chlorine molecules
Pamir Nag and Dhananjay Nandi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 1 , published: 05 January 2016
A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer
Kiyoshi Yagi, Pai-Chi Li, Koichiro Shirota, Toshihide Kobayashi and Yuji Sugita
Phys. Chem. Chem. Phys., Vol: 17, No: 43 , published: 21 December 2015
Real-space numerical grid methods in quantum chemistry
Luca Frediani and Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E. Ratcliff, Luigi Genovese, Damien Caliste, Paul Boulanger, Stefan Goedecker and Thierry Deutsch
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu J. Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques and Angel Rubio
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response
Takeshi Yanai, George I. Fann, Gregory Beylkin and Robert J. Harrison
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals
Jaewook Kim, Kwangwoo Hong, Sunghwan Choi, Sang-Yeon Hwang and Woo Youn Kim
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
An adaptive finite-element method for large-scale ab initio molecular dynamics simulations
Eiji Tsuchida, Yoong-Kee Choe and Takahiro Ohkubo
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation
Jakob S. Kottmann, Sebastian Höfener and Florian A. Bischoff
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
A real-space stochastic density matrix approach for density functional electronic structure
Thomas L. Beck
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
The grid-based fast multipole method – a massively parallel numerical scheme for calculating two-electron interaction energies
Elias A. Toivanen, Sergio A. Losilla and Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Tensor numerical methods in quantum chemistry: from Hartree–Fock to excitation energies
Venera Khoromskaia and Boris N. Khoromskij
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Fock-exchange for periodic structures in the real-space formalism and the KLI approximation
Amir Natan
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system
Debdutta Chakraborty, Susmita Kar and Pratim Kumar Chattaraj
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Singular analysis and coupled cluster theory
Heinz-Jürgen Flad, Gohar Harutyunyan and Bert-Wolfgang Schulze
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
High order forces and nonlocal operators in a Kohn–Sham Hamiltonian
N. Scott Bobbitt, Grady Schofield, Charles Lena and James R. Chelikowsky
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
Monica Bugeanu, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht and Luca Frediani
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations
Luigi Genovese and Thierry Deutsch
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
Quantum coherence effects in natural light-induced processes: cistrans photoisomerization of model retinal under incoherent excitation
Timur V. Tscherbul and Paul Brumer
Phys. Chem. Chem. Phys., Vol: 17, No: 46 , published: 14 December 2015
Electronic coherence and the kinetics of inter-complex energy transfer in light-harvesting systems
Pengfei Huo and Thomas F. Miller III
Phys. Chem. Chem. Phys., Vol: 17, No: 46 , published: 14 December 2015
Spectral lineshapes in nonlinear electronic spectroscopy
Artur Nenov, Angelo Giussani, Benjamin P. Fingerhut, Ivan Rivalta, Elise Dumont, Shaul Mukamel and Marco Garavelli
Phys. Chem. Chem. Phys., Vol: 17, No: 46 , published: 14 December 2015
Vibronic couplings and coherent electron transfer in bridged systems
Raffaele Borrelli, Amedeo Capobianco, Alessandro Landi and Andrea Peluso
Phys. Chem. Chem. Phys., Vol: 17, No: 46 , published: 14 December 2015
Dynamic atomic contributions to infrared intensities of fundamental bands
Arnaldo F. Silva, Wagner E. Richter, Adalberto B. M. S. Bassi and Roy E. Bruns
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
Atomistic bond relaxation, energy entrapment, and electron polarization of the RbN and CsN clusters (N ≤ 58)
Yongling Guo, Maolin Bo, Yan Wang, Yonghui Liu, Yongli Huang and Chang Q. Sun
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
Multi-center covalency: revisiting the nature of anion–π interactions
Cina Foroutan-Nejad, Zahra Badri and Radek Marek
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes
Timm Bredtmann, Dennis J. Diestler, Si-Dian Li, Jörn Manz, Jhon Fredy Pérez-Torres, Wen-Juan Tian, Yan-Bo Wu, Yonggang Yang and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 17, No: 44 , published: 28 November 2015
Identifying and avoiding singularity-induced local traps over control landscapes of spin chain systems
Qiuyang Sun, István Pelczer, Gregory Riviello, Re-Bing Wu and Herschel Rabitz
Phys. Chem. Chem. Phys., Vol: 17, No: 44 , published: 28 November 2015
Анализ фурье-спектра высокого разрешения полосы v6 молекулы cis-C2H2D2
Конов И.А., Чертавских Ю.В., Фомченко А.Л., Аслаповская Ю.С., Жданович С.А., Зидо К.
Изв. вузов. Физ., Vol: 58, No: 11 , published: 01 November 2015
Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme
Toshio Asada, Kanta Ando, Koji Sakurai, Shiro Koseki and Masataka Nagaoka
Phys. Chem. Chem. Phys., Vol: 17, No: 40 , published: 28 October 2015
Can far-IR action spectroscopy combined with BOMD simulations be conformation selective?
Jérôme Mahé, Sander Jaeqx, Anouk M. Rijs and Marie-Pierre Gaigeot
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Elucidating the Structure of Chiral Molecules by using Amplified Vibrational Circular Dichroism: From Theory to Experimental Realization
Sérgio R. Domingos, František Hartl, Wybren Jan Buma, Sander Woutersen
ChemPhysChem., Vol: 16, No: 16 , published: 16 October 2015
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model
Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie and Noel S. Hush
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections
Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie and Noel S. Hush
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy
Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush and Jeffrey R. Reimers
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone
Sami Emre Küçük, Timur Biktagirov and Deniz Sezer
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Vibrational and coherence dynamics of molecules
Zhedong Zhang and Jin Wang
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
ABCluster: the artificial bee colony algorithm for cluster global optimization
Jun Zhang and Michael Dolg Jun Zhang and Michael Dolg
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Smooth heuristic optimization on a complex chemical subspace
Jennifer M. Elward and B. Christopher Rinderspacher
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Singlet lifetime measurements in an all-proton chemically equivalent spin system by hyperpolarization and weak spin lock transfers
Y. Zhang, K. Basu, J. W. Canary and A. Jerschow
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Quantum bottlenecks and unidirectional energy flow in molecules
David M. Leitner and Hari Datt Pandey
Annalen der Physik , Vol: 527, No: 9-10 , published: 01 October 2015
Актуальные вопросы квантовой химии многоэлектронных систем
Н. Д. Чувылкин, Е. А. Смоленский
Изв. РАН. Сер. хим., Vol: 2015, No: 10 , published: 01 October 2015
Frequency-dependent force fields for QMMM calculations
Ignat Harczuk, Olav Vahtras and Hans Ågren
Phys. Chem. Chem. Phys., Vol: 17, No: 12 , published: 10 September 2015
Waveguide-coupled directional Raman radiation for surface analysis
Chen Chen, Jin-Yang Li, Li Wang, Dan-Feng Lu and Zhi-Mei Qi
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Enhancement and extinction effects in surface-enhanced stimulated Raman spectroscopy
B. X. K. Chng, T. van Dijk, R. Bhargava and P. S. Carney
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Wavelength resolved specific optical rotations and homochiral equilibria
P. L. Polavarapu and C. L. Covington
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Does Hooke's law work in helical nanosprings?
Sudong Ben, Junhua Zhao, Timon Rabczuk
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Optical Feshbach resonances: Field-dressed theory and comparison with experiments
T. L. Nicholson, S. Blatt, B. J. Bloom, J. R. Williams, J. W. Thomsen, J. Ye, and Paul S. Julienne
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 92, No: 2 , published: 24 August 2015
Predominant Information Quality Scheme for the Essential Amino Acids: An Information-Theoretical Analysis
Rodolfo O. Esquivel, Moyocoyani Molina-Espíritu, Sheila López-Rosa, Catalina Soriano-Correa, Carolina Barrientos-Salcedo, rof. Miroslav Kohout, Jesús S. Dehesa
ChemPhysChem., Vol: 16, No: 12 , published: 24 August 2015
Exploring electron pair behaviour in chemical bonds using the extracule density
Adam J. Proud, Dalton E. C. K. Mackenzie and Jason K. Pearson
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
Important issues facing model-based approaches to tunneling transport in molecular junctions
Ioan Bâldea
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
A theoretical study of sum-frequency generation for chiral solutions near electronic resonance
Ren-hui Zheng, Wen-mei Wei and Qiang Shi
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
The rotational barrier of ethane and some of its hexasubstituted derivatives in terms of the forces acting on the electron distribution
Fernando Cortés-Guzmán, Gabriel Cuevas, Ángel Martín Pendás and Jesús Hernández-Trujillo
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption
Maciej Kamiński, Janusz Cukras, Magdalena Pecul, Antonio Rizzo and Sonia Coriani
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP
Maarten T. P. Beerepoot, Daniel H. Friese, Nanna H. List, Jacob Kongsted and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Траекторный анализ вращательной динамики молекул
Петров С.В., Локштанов С.Е.
Ж. эксперим. и теор. физ., Vol: 148, No: 2 , published: 01 August 2015
Like-charge ion pairs of hydronium and hydroxide in aqueous solution?
Manik Kumer Ghosh, Tae Hoon Choi and Cheol Ho Choi
Phys. Chem. Chem. Phys., Vol: 17, No: 25 , published: 25 July 2015
Probing the π → π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation
Le Yu, Chao Xu and Chaoyuan Zhu
Phys. Chem. Chem. Phys., Vol: 17, No: 27 , published: 21 July 2015
Coordination-Resolved Spectrometrics of Local Bonding and Electronic Dynamics of Au Atomic Clusters, Solid Skins, and Oxidized Foils
Wang Yu, Maolin Bo, Yongli Huang, Yan Wang, Can Li and Chang Q. Sun
ChemPhysChem., Vol: 16, No: 10 , published: 20 July 2015
Vibronic bandshape of the absorption spectra of dibenzoylmethanatoboron difluoride derivatives: analysis based on ab initio calculations
Pavel S. Rukin, Alexandra Ya. Freidzon, Andrei V. Scherbinin, Vyacheslav A. Sazhnikov, Alexander A. Bagaturyants and Michael V. Alfimov
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Discrete variable representation of the Smoluchowski equation using a sinc basis set
Andrea Piserchia and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Experimental and theoretical studies of the coupled A1Σ+ and b3Π states of NaK
Heather Harker, Patrick Crozet, Amanda J. Ross, Kara Richter, Joshua Jones, Carl Faust, John Huennekens, Andrey V. Stolyarov, Houssam Salami, and Thomas Bergeman
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 92, No: 1 , published: 06 July 2015
Theoretical and Computational Study of a Complex System Consisting of Transition Metal Element(s): How to Understand and Predict Its Geometry, Bonding Nature, Molecular Property, and Reaction Behavior
Shigeyoshi Sakaki
Bull. Chem. Soc. Jpn., Vol: 88, No: 7 , published: 01 July 2015
Nuclear-Spin-Induced Circular Dichroism in the Infrared Region for Liquids
Fang Chen, Guo-hua Yao, Zhen-lin Zhang, Fan-chen Liu and Dong-ming Chen
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Weak-field asymptotic theory of tunneling ionization including the first-order correction terms: Application to molecules
Vinh H. Trinh, Vinh N. T. Pham, Oleg I. Tolstikhin, and Toru Morishita
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 6 , published: 15 June 2015
Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
Nicolas Ferré, Nathalie Guihéry and Jean-Paul Malrieu
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
First principles potential for the cytosine dimer
Artür Manukyan and Adem Tekin
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Residual water in ionic liquids: clustered or dissociated?
Joshua E. S. J. Reid, Adam J. Walker and Seishi Shimizu
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches
Stephan N. Steinmann, Carine Michel, Renate Schwiedernoch and Philippe Sautet
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics
Hua-Gen Yu
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
The Jahn–Teller effect in the presence of partial isotopic substitution: the [B with combining tilde]1E′′ state of NH2D and NHD2
Ashim Kumar Saha, Gautam Sarma, Chung-Hsin Yang, Sebastiaan Y. T. van de Meerakker, David H. Parker and Colin M. Western
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Borazine: spin blocker or not?
Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Perspectives on external electric fields in molecular simulation: progress, prospects and challenges
Niall J. English and Conor J. Waldron
Phys. Chem. Chem. Phys., Vol: 17, No: 19 , published: 21 May 2015
Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
Jan H. Jensen
Phys. Chem. Chem. Phys., Vol: 17, No: 19 , published: 21 May 2015
Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane
Jian-Hao Li, T. J. Zuehlsdorff, M. C. Payne and N. D. M. Hine
Phys. Chem. Chem. Phys., Vol: 17, No: 18 , published: 14 May 2015
Strongly correlated plexcitonics: evolution of the Fano resonance in the presence of Kondo correlations
A. Goker
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
О задании нежестких движений молекулы несобственными элементами ее точеной группы
Буренин А.В.
Оптика и спектроскопия, Vol: 118, No: 5 , published: 01 May 2015
The n → π* interaction: a rapidly emerging non-covalent interaction
Santosh K. Singh and Aloke Das
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Singlet–triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin–flip methods
Collins U. Ibeji and Debashree Ghosh
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Two-color above-threshold and two-photon sequential double ionization beyond the dipole approximation
International Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces (MPS2014) 15–18 July 2014, Metz, France
A. N. Grum-Grzhimailo, E. V. Gryzlova, E. I. Kuzmina, A. S. Chetverkina and S. I. Strakhova
J. Phys.: Conf. Ser., Vol: 2015, No: 601 , published: 16 April 2015
ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems
Ewa Pastorczak and Katarzyna Pernal
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Theoretical investigation of quadrupole contributions to surface sum-frequency vibrational spectroscopy
Ren-hui Zheng, Wen-mei Wei and Qiang Shi
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr3+-doped LiYF4
Harry Ramanantoanina, Werner Urland, Benjamin Herden, Fanica Cimpoesu and Claude Daul
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Activation of C–H and B–H bonds through agostic bonding: an ELF/QTAIM insight
Emilie-Laure Zins, Bernard Silvi and M. Esmaïl Alikhani
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials
Suresh Kondati Natarajan, Tobias Morawietz and Jörg Behler
Phys. Chem. Chem. Phys., Vol: 17, No: 13 , published: 07 April 2015
Исследование спектроскопических свойств двухатомных молекул на основе высоких порядков операторной теории возмущений
Бехтерева Е.С., Литвиновская А.Г., Конов И.А., Громова О.В., Чертавских Ю.В., Це Д.Ф., Улеников О.Н.
Изв. вузов. Физ., Vol: 58, No: 4 , published: 01 April 2015
Use of Modified Self-Frictional Laguerre Power Series for Study of Atomic Nuclear Attraction Integrals of Noninteger Slater-Type Orbitals and Coulomb–Yukawa-Like Potentials
I. I. Guseinov
Bull. Chem. Soc. Jpn., Vol: 88, No: 4 , published: 01 April 2015
Implementation of the Z-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval, and Sourav Pal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 3 , published: 30 March 2015
Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach
Renaldo T. Moura Jr., Gian C. S. Duarte, Thiago E. da Silva, Oscar L. Malta and Ricardo L. Longo
Phys. Chem. Chem. Phys., Vol: 17, No: 12 , published: 28 March 2015
Fourier analysis of the nuclear flux density in diatomic molecules: A complementary tool to map potential-energy curves and to characterize vibrational wave functions
Jhon Fredy Pérez-Torres
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 2 , published: 17 February 2015
Constrained control landscape for population transfer in a two-level system
Katharine Moore Tibbetts and Herschel Rabitz
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Fundamental frequency from classical molecular dynamics
Tomonori Yamada and Misako Aida
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials
Hainam Do and Nicholas A. Besley
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules
Jacek Kobus
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 2 , published: 03 February 2015
Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
Jun-ya Hasegawa, Kazuma Yanai, Kazuya Ishimura
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer
Michał Lesiuk, Michał Przybytek, Monika Musiał, Bogumił Jeziorski, and Robert Moszynski
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 1 , published: 20 January 2015
Angular-momentum couplings in long-range Rb2 Rydberg molecules
D. A. Anderson, S. A. Miller, and G. Raithel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 31 December 2014
Quantum optimal control theory applied to transitions in diatomic molecules
Marius Lysebo and Leif Veseth
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 29 December 2014
Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: transcis photoisomerization in azobenzene
Le Yu, Chao Xu, Yibo Lei, Chaoyuan Zhu and Zhenyi Wen
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Rotationally resolved water dimer spectra in atmospheric air and pure water vapour in the 188–258 GHz range
E. A. Serov, M. A. Koshelev, T. A. Odintsova, V. V. Parshin and M. Yu. Tretyakov
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Formation of deeply bound ultracold LiRb molecules via photoassociation near the Li 2S1/2+Rb 5P3/2 asymptote
John Lorenz, Adeel Altaf, Sourav Dutta, Yong P. Chen, and D. S. Elliott
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 19 December 2014
Predicting bond strength from a single Hartree–Fock ground state using the localized pair model
Dylan C. Hennessey, Brendan J. H. Sheppard, Dalton E. C. K. Mackenzie and Jason K. Pearson
Phys. Chem. Chem. Phys., Vol: 16, No: 46 , published: 14 December 2014
Prediction of a weakly bound excited state of Efimov character in a Li7He24 system
Meng-Shan Wu, Hui-Li Han, Cheng-Bin Li, and Ting-Yun Shi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 08 December 2014
Branching ratios and radiative lifetimes of the U, L, and I states of thorium oxide
Damian L. Kokkin, Timothy C. Steimle, and David DeMille
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 04 December 2014
Collective effects in linear spectroscopy of dipole-coupled molecular arrays
A. A. Kocherzhenko, J. Dawlaty, B. P. Abolins, F. Herrera, D. B. Abraham, and K. B. Whaley
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 02 December 2014
Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules
Himadri Pathak, Sudip Sasmal, Malaya K. Nayak, Nayana Vaval, and Sourav Pal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 01 December 2014
Quantum defect theory for cold chemistry with product-quantum-state resolution
Jisha Hazra, Brandon P. Ruzic, John L. Bohn, and N. Balakrishnan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 6 , published: 01 December 2014
Misleading Classification of Isomers and Stereoisomers in Organic Chemistry
Shinsaku Fujita
Bull. Chem. Soc. Jpn., Vol: 87, No: 12 , published: 01 December 2014
Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures
Stefanie A. Bäppler, Felix Plasser, Michael Wormit, and Andreas Dreuw
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 26 November 2014
Ab initio non-Born-Oppenheimer simulations of rescattering dissociation of H2 in strong infrared laser fields
Zhi-Chao Li and Feng He
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 20 November 2014
Relativistic calculations of C6 and C8 coefficients for strontium dimers
S. G. Porsev, M. S. Safronova, and Charles W. Clark
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 18 November 2014
Ab initio study of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects
A. D. Kudashov, A. N. Petrov, L. V. Skripnikov, N. S. Mosyagin, T. A. Isaev, R. Berger, and A. V. Titov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 17 November 2014
Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach
Marie Humbert-Droz, Patric Oulevey, Latévi Max Lawson Daku, Sandra Luber, Hans Hagemann and Thomas Bürgi
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Permanent electric dipole moment of strontium monofluoride as a test of the accuracy of a relativistic coupled-cluster method
V. S. Prasannaa, M. Abe, and B. P. Das
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 12 November 2014
Coriolis interaction and the division of energy between vibrational and rotational excitation induced by photoelectron recoil
T. Darrah Thomas
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 10 November 2014
Laser cooling of the alkaline-earth-metal monohydrides: Insights from an ab initio theory study
Yufeng Gao and Tao Gao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 10 November 2014
Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
Nicholas J. Mayhall, Paul R. Horn, Eric J. Sundstrom and Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
A continuum solvent model of ion–ion interactions in water
Timothy T. Duignan, Drew F. Parsons and Barry W. Ninham
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems
Gunnar Schmitz, Christof Hättig and David P. Tew
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules
Rituparna Bhattacharjee and Ram Kinkar Roy
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations
Nergiz Özcan, Jiří Mareš, Dage Sundholm and Juha Vaara
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Hamiltonian formulation of the standard PT-symmetric nonlinear Schrödinger dimer
I. V. Barashenkov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 4 , published: 14 October 2014
A uniform approach to the description of multicenter bonding
Dariusz W. Szczepanik, Marcin Andrzejak, Karol Dyduch, Emil Żak, Marcin Makowski, Grzegorz Mazur and Janusz Mrozek
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
The effect of pump-2 laser on Autler–Townes splitting in photoelectron spectra of K2 molecule
Wei Guo, Xingqiang Lu, Xinlin Wang and Hongbin Yao
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
Band structure and spin–orbit coupling engineering in transition-metal dichalcogenides
Jaroslav Fabian
Annalen der Physik , Vol: 526, No: 9-10 , published: 01 October 2014
Unified Treatment of One-Range Addition Theorems for Complete Orthonormal Sets of Generalized Exponential-Type Orbitals and Noninteger n Slater Functions
Israfil I. Guseinov
Bull. Chem. Soc. Jpn., Vol: 87, No: 10 , published: 01 October 2014
Variational energy bounds for the hydrogen molecular ion
Ye Ning and Zong-Chao Yan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 3 , published: 30 September 2014
Three-body bound states and structure calculations of the He2Ne system using the slow variable discretization method
Muhammad Saleem Shahzad and Yong Li
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 3 , published: 22 September 2014
Fast single-molecule FRET spectroscopy: theory and experiment
Hoi Sung Chung and Irina V. Gopich
Phys. Chem. Chem. Phys., Vol: 16, No: 35 , published: 21 September 2014
Exploiting level anti-crossings (LACs) in the rotating frame for transferring spin hyperpolarization
Andrey N. Pravdivtsev, Alexandra V. Yurkovskaya, Nikita N. Lukzen, Hans-Martin Vieth and Konstantin L. Ivanov
Phys. Chem. Chem. Phys., Vol: 16, No: 35 , published: 21 September 2014
Efficient optical schemes to create ultracold KRb molecules in their rovibronic ground state
D. Borsalino, B. Londoño-Florèz, R. Vexiau, O. Dulieu, N. Bouloufa-Maafa, and E. Luc-Koenig
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 3 , published: 15 September 2014
Ab initio X10+ ground state potential curves of PbRG dimers (RG = He, Ne, Ar) including spin–orbit effects. Simulation of diffusion coefficients
Vladimir Sladek, Lukáš Bučinský, Ján Matuška, Michal Ilčin, Vladimír Lukeš and Viliam Laurinc
Phys. Chem. Chem. Phys., Vol: 16, No: 34 , published: 14 September 2014
Pursuit of quantum monodromy in the far-infrared and mid-infrared spectra of NCNCS using synchrotron radiation
Manfred Winnewisser, Brenda P. Winnewisser, Frank C. De Lucia, Dennis W. Tokaryk, Stephen C. Ross and Brant E. Billinghurst
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Bonding and spectroscopic properties of complexes of SO2–O2 and SO2–N2 and its atmospheric consequences
Samiyara Begum and Ranga Subramanian
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Strong enhancement of parity violation effects in chiral uranium compounds
Michael Wormit, Małgorzata Olejniczak, Anna-Lena Deppenmeier, Anastasia Borschevsky, Trond Saue and Peter Schwerdtfeger
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
The Local Kinetic Energy Profile of an Inverted Carbon—Carbon Bond Reveals and Refines its Charge-Shift Character
Heiko Jacobsen
ChemPhysChem., Vol: 15, No: 12 , published: 25 August 2014
Time-resolved pump-probe spectroscopy to follow valence electronic motion in molecules: Application
Anthony D. Dutoi and Lorenz S. Cederbaum
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 2 , published: 21 August 2014
A new exchange–correlation functional free of delocalization and static correlation errors
Yu Liu and Jianzhong Wu
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes
Ekaterina V. Bartashevich, Ángel Martín Pendás and Vladimir G. Tsirelson
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
Off-axis low-energy structures in above-threshold ionization
M. Möller, F. Meyer, A. M. Sayler, G. G. Paulus, M. F. Kling, B. E. Schmidt, W. Becker, and D. B. Milošević
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 2 , published: 15 August 2014
The role of the low-lying dark nπ* states in the photophysics of pyrazine: a quantum dynamics study
Matthieu Sala, Benjamin Lasorne, Fabien Gatti and Stéphane Guérin
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Left or right cholesterics? A matter of helix handedness and curliness
Elisa Frezza, Alberta Ferrarini, Hima Bindu Kolli, Achille Giacometti and Giorgio Cinacchi
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
A quantum algorithm for obtaining the energy spectrum of a physical system without guessing its eigenstates
Hefeng Wang
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Analysis of parahydrogen polarized spin system in low magnetic fields
P. Türschmann, J. Colell, T. Theis, B. Blümich and S. Appelt
Phys. Chem. Chem. Phys., Vol: 16, No: 29 , published: 07 August 2014
Application of relativistic coupled-cluster theory to the effective electric field in YbF
M. Abe, G. Gopakumar, M. Hada, B. P. Das, H. Tatewaki, and D. Mukherjee
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 2 , published: 06 August 2014
Nuclear-Spin-Induced Cotton–Mouton Effect in a Strong External Magnetic Field
Li-juan Fu, Juha Vaara
ChemPhysChem., Vol: 15, No: 11 , published: 04 August 2014
Dye chemistry with time-dependent density functional theory
Adèle D. Laurent, Carlo Adamo and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation
Tobias Schmidt, Eli Kraisler, Leeor Kronik and Stephan Kümmel
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Density functional tight binding: values of semi-empirical methods in an ab initio era
Qiang Cui and Marcus Elstner
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
The derivative discontinuity of the exchange–correlation functional
Paula Mori-Sánchez and Aron J. Cohen
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application
Tobias Risthaus, Andreas Hansen and Stefan Grimme
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes
Tangui Le Bahers, Eric Brémond, Ilaria Ciofini and Carlo Adamo
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules
Toshiyuki Hirano and Fumitoshi Sato
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer
Johanna I. Fuks and Neepa T. Maitra
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue
Vincent Tognetti and Laurent Joubert
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
Francesc Malet, André Mirtschink, Klaas J. H. Giesbertz, Lucas O. Wagner and Paola Gori-Giorgi
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Revisiting the density scaling of the non-interacting kinetic energy
Alex Borgoo, Andrew M. Teale and David J. Tozer
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Ligand field density functional theory for the prediction of future domestic lighting
Harry Ramanantoanina, Werner Urland, Amador García-Fuente, Fanica Cimpoesu and Claude Daul
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Intermolecular vibrational energy transfers in liquids and solids
Hailong Chen, Xiewen Wen, Xunmin Guo and Junrong Zheng
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Quantum yield in blue-emitting anthracene derivatives: vibronic coupling density and transition dipole moment density
Motoyuki Uejima, Tohru Sato, Daisuke Yokoyama, Kazuyoshi Tanaka and Jong-Wook Park
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Complexes formed between DNA and poly(amido amine) dendrimers of different generations – modelling DNA wrapping and penetration
Khawla Qamhieh, Tommy Nylander, Camilla F. Black, George S. Attard, Rita S. Dias and Marie-Louise Ainalem
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He
Yulia Kalugina, François Lique and Sarantos Marinakis
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
SeD radical as a probe for the measurement of the time variation of the fine-structure constant α and proton-to-electron mass ratio μ
Gaurab Ganguly, Avijit Sen, Manas Mukherjee, and Ankan Paul
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 1 , published: 10 July 2014
Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study
Piotr S. Żuchowski, R. Guérout, and O. Dulieu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 1 , published: 09 July 2014
Universality and scaling in the N-body sector of Efimov physics
M. Gattobigio and A. Kievsky
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 1 , published: 02 July 2014
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study
Thomas Lohmiller, Vera Krewald, Montserrat Pérez Navarro, Marius Retegan, Leonid Rapatskiy, Marc M. Nowaczyk, Alain Boussac, Frank Neese, Wolfgang Lubitz, Dimitrios A. Pantazis and Nicholas Cox
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
The angular overlap model extended for two-open-shell f and d electrons
Harry Ramanantoanina, Werner Urland, Fanica Cimpoesu and Claude Daul
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Systematic experimental charge density analysis of anion receptor complexes
Isabelle L. Kirby, Mark Brightwell, Mateusz B. Pitak, Claire Wilson, Simon J. Coles and Philip A. Gale
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
The non-covalent nature of the molecular structure of the benzene molecule
Thiago Messias Cardozo, Felipe Fantuzzi and Marco Antonio Chaer Nascimento
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
Gd3+ spin labeling for distance measurements by pulse EPR spectroscopy
Daniella Goldfarb
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Where macro meets micro
R. Stephen Berry, Boris M. Smirnov
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters
R. B. Gerber, D. Shemesh, M. E. Varner, J. Kalinowski,  B. Hirshberg
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Comparative dynamics of the two channels of the reaction of D + MuH
F. J. Aoiz, J. Aldegunde, V. J. Herrero, V. Sáez-Rábanos
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R. Chaudret, B. de Courcy, J. Contreras-García, E. Gloaguen, A. Zehnacker-Rentien, M. Mons, J.-P. Piquemal
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Teresa Fornaro, Malgorzata Biczysko, Susanna Monti,  Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Prospects for transferring 87Rb84Sr dimers to the rovibrational ground state based on calculated molecular structures
Tao Chen, Shaobing Zhu, Xiaolin Li, Jun Qian, and Yuzhu Wang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 6 , published: 04 June 2014
Dissociative recombination of LiH2+
R. D. Thomas, A. Ehlerding, W. D. Geppert, F. Hellberg, V. Zhaunerchyk, M. Larsson, E. Bahati, M. E. Bannister, M. R. Fogle, and C. R. Vane
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 29 May 2014
Coulomb pairing and photo-double-ionization in benzene and other aromatic molecules
D. L. Huber
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 28 May 2014
Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
David Ferro-Costas, Ángel Martín Pendás, Leticia González and Ricardo A. Mosquera
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
2-Colour photolithography
John T. Fourkas, John S. Petersen
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds
Matthieu Mottet, Paweł Tecmer, Katharina Boguslawski, Örs Legeza, Markus Reiher
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory
Zilvinas Rinkevicius, Xin Li, Jaime A. R. Sandberg, Hans Ågren
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected
Kenji Sugisaki, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Masahiro Kitagawa, Takeji Takui
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Systems with Competing Interlayer Interactions and Modulations in One Direction: Finding their Structures
Mojca Čepič
ChemPhysChem., Vol: 15, No: 7 , published: 19 May 2014
From the Molecular Structure to Spectroscopic and Material Properties: Computational Investigation of a Bent-Core Nematic Liquid Crystal
Cristina Greco, Alberto Marini, Elisa Frezza, Alberta Ferrarini
ChemPhysChem., Vol: 15, No: 7 , published: 19 May 2014
Aqueous solvation of HgClOH. Stepwise DFT solvation and Born–Oppenheimer molecular dynamics studies of the HgClOH–(H2O)24 complex
J. I. Amaro-Estrada, L. Maron,  A. Ramírez-Solís
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Computational investigation of charge injection and transport properties of a series of thiophene–pyrrole based oligo-azomethines
Harikrishna Sahu, Aditya N. Panda
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Consequences of CO2 solubility for hydrate formation from carbon dioxide containing water and other impurities
Bjørn Kvamme, Tatiana Kuznetsova, Bjørnar Jensen, Sigvat Stensholt, Jordan Bauman, Sara Sjøblom, Kim Nes Lervik  
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Complete supermultiplet structures for the doubly excited intrashell resonances of H associated with the H (N=2, 3, and 4) thresholds
L. G. Jiao and Y. K. Ho
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 13 May 2014
Born-Oppenheimer study of two-component few-particle systems under one-dimensional confinement
N. P. Mehta
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 13 May 2014
Relativistic ground state of a hydrogenlike molecular ion
M. L. Glasser
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 13 May 2014
State-dependent fluorescence yields through the core-valence Coulomb exchange parameter
Piter S. Miedema, Philippe Wernet, and Alexander Föhlisch
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 12 May 2014
Multichannel quantum-defect theory for ion-atom interactions
Ming Li, Li You, and Bo Gao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 08 May 2014
Electronic and nuclear flux densities in the H2 molecule
G. Hermann, B. Paulus, J. F. Pérez-Torres, and V. Pohl
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 07 May 2014
Coherent cancellation of geometric phase for the OH molecule in external fields
M. Bhattacharya, S. Marin, and M. Kleinert
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 06 May 2014
Strong-field approximation for above-threshold ionization of polyatomic molecules. II. The role of electron rescattering off the molecular centers
E. Hasović and D. B. Milošević
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 5 , published: 02 May 2014
Floating orbital molecular dynamics simulations
Eva Perlt, Marc Brüssel, Barbara Kirchner
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method
S. Nouranian, M. A. Tschopp, S. R. Gwaltney, M. I. Baskes and M. F. Horstemeyer
Phys. Chem. Chem. Phys., Vol: 16, No: 13 , published: 07 April 2014
Mode-channel interdependence of the vibrational excitations associated with K-shell photoionization of CO2
Yury S. Krivosenko and Andrey A. Pavlychev
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 31 March 2014
Molecular Siegert states in an electric field. II. Transverse momentum distribution of the ionized electrons
Vinh N. T. Pham, Oleg I. Tolstikhin, and Toru Morishita
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 25 March 2014
Exploring energy landscapes: from molecular to mesoscopic systems
Dwaipayan Chakrabarti, Halim Kusumaatmaja, Victor Rühle, David J. Wales
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Weakly bound 87Rb2 (5s1/2+5p1/2)1g molecules: Hyperfine interaction and LeRoy-Bernstein analysis including linear and nonlinear terms
Haikel Jelassi and Laurence Pruvost
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 20 March 2014
Theoretical transition frequencies beyond 0.1 ppb accuracy in H2+, HD+, and antiprotonic helium
Vladimir I. Korobov, Laurent Hilico, and Jean-Philippe Karr
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 14 March 2014
Theoretical transition frequencies beyond 0.1 ppb accuracy in H2+, HD+, and antiprotonic helium
Vladimir I. Korobov, Laurent Hilico, and Jean-Philippe Karr
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 14 March 2014
Test of mp/me changes using vibrational transitions in N2+
Masatoshi Kajita, Geetha Gopakumar, Minori Abe, Masahiko Hada, and Matthias Keller
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 13 March 2014
Application of the weak-field asymptotic theory to tunneling ionization of H2O
Lars Bojer Madsen, Frank Jensen, Oleg I. Tolstikhin, and Toru Morishita
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 12 March 2014
QED correction for H3+
Lorenzo Lodi, Oleg L. Polyansky, Jonathan Tennyson, Alexander Alijah, and Nikolai F. Zobov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 10 March 2014
Charge asymmetry and relativistic corrections in pure vibrational states of the HD+ ion
Monika Stanke and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 07 March 2014
Nonstatistical fragmentation of large molecules
M. H. Stockett, H. Zettergren, L. Adoui, J. D. Alexander, U. Bērziņš, T. Chen, M. Gatchell, N. Haag, B. A. Huber, P. Hvelplund, A. Johansson, H. A. B. Johansson, K. Kulyk, S. Rosén, P. Rousseau, K. Støchkel, H. T. Schmidt, and H. Cederquist
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 06 March 2014
R-matrix calculations of triplet gerade states of molecular hydrogen and their use for high-resolution spectroscopy
H. Oueslati, F. Argoubi, S. Bezzaouia, M. Telmini, and Ch. Jungen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 04 March 2014
Theoretical analysis of the role of Coulomb interactions in single and double photoionization of the helium dimer using numerical model simulations
Hongcheng Ni and Andreas Becker
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 04 March 2014
Проявления рассеяния молекул на малые углы в контуре спектральных линий
Кочанов В.П.
Ж. эксперим. и теор. физ., Vol: 145, No: 3 , published: 01 March 2014
Диссоциация колебательно-возбужденных гетероядерных молекул интенсивным инфракрасным полем
Попов А.М., Тихонова О.В., Харин В.Ю.
Ж. эксперим. и теор. физ., Vol: 145, No: 3 , published: 01 March 2014
Heteronuclear Cross-Relaxation Effects in the NMR Spectroscopy of Hyperpolarized Targets
Kevin J. Donovan, Adonis Lupulescu, Lucio Frydman
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
Mixed Quantum-Classical Description of Excitation Energy Transfer in Supramolecular Complexes: Screening of the Excitonic Coupling
Jörg Megow,  Thomas Renger, Volkhard May
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
An analytical data inversion method for magnetic circular dichroism spectra dominated by the “B-term”
Jeffrey R. Reimers, Elmars Krausz
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Theoretical and experimental determination of the absorption and emission spectra of a prototypical indolenine-based squaraine dye
Raffaele Borrelli, Silvano Ellena, Claudia Barolo
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids
Yang Wu, Yao Li, Na Hu,  Mei Hong
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Molecular resolvent-operator method: Electronic and nuclear dynamics in strong-field ionization
F. Catoire, R. E. F. Silva, P. Rivière, H. Bachau, and F. Martín
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 2 , published: 13 February 2014
Principles of phosphorescent organic light emitting devices
Boris Minaev, Gleb Baryshnikov, Hans Agren
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Non-equivalent conformations of D-amino acid oxidase dimer from porcine kidney between the two subunits. Molecular dynamics simulation and photoinduced electron transfer
Arthit Nueangaudom, Kiattisak Lugsanangarm, Somsak Pianwanit, Sirirat Kokpol, Nadtanet Nunthaboot, Fumio Tanaka
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach
Yevgen P. Yurenko, Jan Novotný, Vladimir Sklenář, Radek Marek
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Multichannel quantum defect theory for polar molecules
Sergei V. Elfimov, Dmitrii L. Dorofeev, and Boris A. Zon
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 2 , published: 06 February 2014
Квантово-химические исследования пиримидин-4-онов Сообщение 3.* 2-Оксо(тиоксо, селеноксо)пиримидин-4-оны и 5,6-диметил-2-оксо(тиоксо)тиено[2,3-d]пиримидин-4-оны
М. Х. Мамарахмонов, Л. И. Беленький, Н. Д. Чувылкин, М. А. Аширматов, Х. М. Шахидоятов
Изв. РАН. Сер. хим., Vol: 2014, No: 2 , published: 01 February 2014
van der Waals interactions between nanostructures: Some analytic results from series expansions
T. Stedman, D. Drosdoff, and L. M. Woods
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 1 , published: 16 January 2014
Method for evaluating chemical shifts of x-ray emission lines in molecules and solids
Yuriy V. Lomachuk and Anatoly V. Titov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 6 , published: 16 December 2013
Unified treatment and measurement of the spectral resolution and temporal effects in frequency-resolved sum-frequency generation vibrational spectroscopy (SFG-VS)
Luis Velarde, Hong-Fei Wang
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Excited state dynamics of β-carotene studied by means of transient absorption spectroscopy and multivariate curve resolution alternating least-squares analysis
Silvije Vdović, Yingying Wang, Boxuan Li, Meng Qiu, Xuefei Wang, Qianjin Guo, Andong Xia
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Evaluating push–pull dye efficiency using TD-DFT and charge transfer indices
Gregorio García, Carlo Adamo, Ilaria Ciofini
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
The pressure dependence of the solid state structure of biphenyl from DFT calculations
Oliver Potzel, Gerhard Taubmann
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Orientational relaxation in semiflexible dendrimers
Amit Kumar, Parbati Biswas
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields
Myung Won Lee, Markus Meuwly
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Theory of radiative electron attachment to molecules: Benchmark study of CN
Nicolas Douguet, Samantha Fonseca dos Santos, Maurice Raoult, Olivier Dulieu, Ann E. Orel, and Viatcheslav Kokoouline
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 5 , published: 25 November 2013
Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes
Rémi Maurice, Coen de Graaf,  Nathalie Guihéry
Phys. Chem. Chem. Phys., Vol: 15, No: 43 , published: 21 November 2013
Enhanced effects of temporal variation of the fundamental constants in 2Π1/2-term diatomic molecules: 207Pb19F
V. V. Flambaum, Y. V. Stadnik, M. G. Kozlov, and A. N. Petrov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 5 , published: 20 November 2013
Ab initio non-adiabatic molecular dynamics
Enrico Tapavicza, Gregory D. Bellchambers, Jordan C. Vincent and Filipp Furche
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)
Fausto Cargnoni, Alessandro Ponti and Massimo Mella
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
E. J. Baerends, O. V. Gritsenko, R. van Meer
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Why spin contamination is a major problem in the calculation of spin–spin coupling in triplet biradicals
Patrick Jost,  Christoph van Wüllen
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Computational study of molecular properties with dual basis sets
T. S. Chwee, G. S. Lim, W. Y. Fan,  M. B. Sullivan
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Binding energies and geometry of the 24Mg-He2 and 40Ca-He2 triatomic systems
Min-min Liu, Hui-li Han, Cheng-bin Li, and Si-hong Gu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 4 , published: 09 October 2013
Quantum and classical features of the photoionization spectrum of C60
A. V. Verkhovtsev, A. V. Korol, and A. V. Solov'yov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 4 , published: 07 October 2013
Reactivity of Dicoordinated Stannylones (Sn0) versus Stannylenes (SnII): An Investigation Using DFT-Based Reactivity Indices
Lies Broeckaert, Gernot Frenking, Paul Geerlings, Frank De Proft
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Computational Study of the One- and Two-Dimensional Infrared Spectra of a Proton-Transfer Mode in a Hydrogen-Bonded Complex Dissolved in a Polar Nanocluster
Chia Shen Sow, Joseph Tomkins, Gabriel Hanna
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Level Anti-Crossings are a Key Factor for Understanding para-Hydrogen-Induced Hyperpolarization in SABRE Experiments
Andrey N. Pravdivtsev, Alexandra V. Yurkovskaya, Hans-Martin Vieth, Konstantin L. Ivanov, Robert Kaptein
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Procedure for the analysis of interfragment donor-acceptor interactions in transition metal complexes
O. V. Sizova
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Contribution of the deuteron quadrupole moment to the hyperfine structure of D2+
Pei-Pei Zhang, Zhen-Xiang Zhong, and Zong-Chao Yan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 30 September 2013
Current densities in density-functional theory
Elliott H. Lieb and Robert Schrader
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 26 September 2013
Non-Born-Oppenheimer method for direct variational calculations of diatomic first excited rotational states using explicitly correlated all-particle Gaussian functions
Keeper L. Sharkey, Nikita Kirnosov, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 20 September 2013
Electron electric-dipole-moment interaction constant for HfF+ from relativistic correlated all-electron theory
Timo Fleig and Malaya K. Nayak
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 20 September 2013
Manipulating spin hyper-polarization by means of adiabatic switching of a spin-locking RF-field
Alexey S. Kiryutin, Konstantin L. Ivanov, Alexandra V. Yurkovskaya, Hans-Martin Vieth, Nikita N. Lukzen
Phys. Chem. Chem. Phys., Vol: 15, No: 34 , published: 14 September 2013
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Rustam Z. Khaliullin, Thomas D. Kühne
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach
Katsuhiko Koyanagi, Yu Takeda, Takayuki Oyamada, Yukiumi Kita, Masanori Tachikawa
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
Kenichiro Saita, Michael G. D. Nix, Dmitrii V. Shalashilin
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Vibrationally and rotationally nonadiabatic calculations on H3+ using coordinate-dependent vibrational and rotational masses
Leonardo G. Diniz, José Rachid Mohallem, Alexander Alijah, Michele Pavanello, Ludwik Adamowicz, Oleg L. Polyansky, and Jonathan Tennyson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 12 September 2013
Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range: The case study of the CO molecule
E. Kukk, D. Ayuso, T. D. Thomas, P. Decleva, M. Patanen, L. Argenti, E. Plésiat, A. Palacios, K. Kooser, O. Travnikova, S. Mondal, M. Kimura, K. Sakai, C. Miron, F. Martín, and K. Ueda
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 10 September 2013
Zero-range-potential model for strong-field molecular processes: Dynamic polarizability and photodetachment cross section
S. V. Borzunov, M. V. Frolov, M. Yu. Ivanov, N. L. Manakov, S. S. Marmo, and Anthony F. Starace
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 09 September 2013
Zero-range-potential model for strong-field molecular processes: Dynamic polarizability and photodetachment cross section
S. V. Borzunov, M. V. Frolov, M. Yu. Ivanov, N. L. Manakov, S. S. Marmo, and Anthony F. Starace
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 09 September 2013
A new theoretical method for calculating the radiative association cross section of a triatomic molecule: application to N2–H
T. Stoecklin, F. Lique and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 33 , published: 07 September 2013
Transformation of a design peptide between the α-helix and β-hairpin structures using a helix-strand replica-exchange molecular dynamics simulation
Hisashi Okumura and Satoru G. Itoh
Phys. Chem. Chem. Phys., Vol: 15, No: 33 , published: 07 September 2013
Dipole transitions in the bound rotational-vibrational spectrum of the heteronuclear molecular ion HD+
Horacio Olivares Pilón and Daniel Baye
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 04 September 2013
Relativistic study of nuclear-anapole-moment effects in diatomic molecules
A. Borschevsky, M. Iliaš, V. A. Dzuba, V. V. Flambaum, and P. Schwerdtfeger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 28 August 2013
Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
Yann Cornaton, Alexandrina Stoyanova, Hans Jørgen Aa. Jensen, and Emmanuel Fromager
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 27 August 2013
Action formalism of time-dependent density-functional theory
Martín A. Mosquera
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 26 August 2013
A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent
Ivan V. Rostov and Rika Kobayashi
Phys. Chem. Chem. Phys., Vol: 15, No: 31 , published: 21 August 2013
Efficient approach to two-center exponential integrals with applications to excited states of molecular hydrogen
Krzysztof Pachucki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 19 August 2013
Molecular Hubbard Hamiltonian: Field regimes and molecular species
M. L. Wall, Erman Bekaroglu, and Lincoln D. Carr
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 12 August 2013
Hamiltonian composite dynamics can almost always lead to negative reduced dynamics
James M. McCracken
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 05 August 2013
Electrically dressed ultra-long-range polar Rydberg molecules
Markus Kurz and Peter Schmelcher
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 2 , published: 01 August 2013
Prospects for ultracold polar and magnetic chromium–closed-shell-atom molecules
Michał Tomza
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 25 July 2013
Time-resolved pump-probe spectroscopy to follow valence electronic motion in molecules: Theory
Anthony D. Dutoi, Kirill Gokhberg, and Lorenz S. Cederbaum
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 24 July 2013
Long-range coupling of X 1Σ+ and a 3Σ+ states of the atom pair K+Cs
R. Ferber, O. Nikolayeva, M. Tamanis, H. Knöckel, and E. Tiemann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 23 July 2013
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Michele Visciarelli
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Ground-state OH molecule in combined electric and magnetic fields: Analytic solution of the effective Hamiltonian
M. Bhattacharya, Z. Howard, and M. Kleinert
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 08 July 2013
Intramolecular energy transfer, entanglement, and decoherence in molecular systems
Liangjun Zhai (翟良君) and Yujun Zheng (郑雨军)
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 08 July 2013
Molecular spectroscopy and dynamics: a polyad-based perspective
Michel Herman and David S. Perry
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
New insights into the semiclassical Wigner treatment of photodissociation dynamics
W. Arbelo-González, L. Bonnet and A. García-Vela
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy
Ha Vinh Lam Nguyen, Halima Mouhib, Sebastian Klahm, Wolfgang Stahl and Isabelle Kleiner
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT
Éric Brémond, Marta E. Alberto, Nino Russo, Gino Ricci, Ilaria Ciofini and Carlo Adamo
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation
Ian H. Godtliebsen and Ove Christiansen
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1
Michaël Rey, Andrei V. Nikitin and Vladimir G. Tyuterev
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex
Yosra Ajili, Kamel Hammami, Nejm Eddine Jaidane, Mathieu Lanza, Yulia N. Kalugina, François Lique and Majdi Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4
A. V. Nikitin, V. Boudon, Ch. Wenger, S. Albert, L. R. Brown, S. Bauerecker and M. Quack
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem
Néstor F. Aguirre, Pablo Villarreal, Gerardo Delgado-Barrio, Alexander O. Mitrushchenkov and María Pilar de Lara-Castells
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation
O. Yazidi and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
Melanie Schnell, Undine Erlekam, P. R. Bunker, Gert von Helden, Jens-Uwe Grabow, Gerard Meijer and Ad van der Avoird
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method
Patrick Meier, Greg Bellchambers, Julian Klepp, Frederick R. Manby and Guntram Rauhut
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Effects of hydrogen dissociation on the infrared emission spectra of naphthalene: theoretical modeling
Cyril Falvo, Hela Friha, Thomas Pino, Zoubeida Dhaouadi, Pascal Parneix, Florent Calvo and Philippe Bréchignac
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues
Sergei D. Ivanov, Alexander Witt and Dominik Marx
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Loss and gain signals in broadband stimulated-Raman spectra: Theoretical analysis
Upendra Harbola, Siva Umapathy, and Shaul Mukamel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 02 July 2013
Quantum phase transition in a three-level atom-molecule system
Sheng-Chang Li, Li-Bin Fu, and Fu-Li Li
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 01 July 2013
Комбинированный метод расчета слабых обменных взаимодействий в бирадикалах
С. Я. Уманский, Е. Н. Голубева, Б. Н. Плахутин
Изв. РАН. Сер. хим., Vol: 2013, No: 7 , published: 01 July 2013
Ядерная спиновая конверсия в двухатомных молекулах
Ильичев Л.В., Шалагин А.М.
Ж. эксперим. и теор. физ., Vol: 144, No: 1 , published: 01 July 2013
Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications
Tapta Kanchan Roy, R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
A differential equation for the Generalized Born radii
Federico Fogolari, Alessandra Corazza, Gennaro Esposito
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Cooperative spin-crossover-like transitions in the inhomogeneous chain of exchange clusters
Vitaliy A. Morozov
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Electronic flux densities in vibrating H2+ in terms of vibronic eigenstates
Jhon Fredy Pérez-Torres
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 6 , published: 24 June 2013
Metastable states of D2 observed by foil-induced Coulomb explosion imaging
P. Herwig, D. Schwalm, M. Čížek, R. Golser, M. Grieser, O. Heber, R. Repnow, A. Wolf, and H. Kreckel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 6 , published: 24 June 2013
An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics
Denis Flaig and Christian Ochsenfeld
Phys. Chem. Chem. Phys., Vol: 15, No: 23 , published: 21 June 2013
Application of the fully correlated basis of exponential functions for molecular hydrogen
Krzysztof Pachucki and Vladimir A. Yerokhin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 6 , published: 20 June 2013
Quantitative rescattering theory of high-order harmonic generation for polyatomic molecules
Anh-Thu Le, R. R. Lucchese, and C. D. Lin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 6 , published: 07 June 2013
Single-molecule assays for investigating protein misfolding and aggregation
Armin Hoffmann, Krishna Neupane, Michael T. Woodside
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
Strong-pump strong-probe spectroscopy: effects of higher excited electronic states
Maxim F. Gelin, Dassia Egorova, Wolfgang Domcke
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
On the role of electron–nucleus contact and microwave saturation in thermal mixing DNP
Sonia Colombo Serra, Alberto Rosso, Fabio Tedoldi
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle
Ewa Pastorczak, Nikitas I. Gidopoulos, and Katarzyna Pernal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 6 , published: 04 June 2013
Interaction Modes and Absolute Affinities of α-Amino Acids for Mn2+: A Comprehensive Picture
M. Hassan Khodabandeh, Hamid Reisi, Mehdi D. Davari, Karim Zare, Mansour Zahedi, Gilles Ohanessian
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Analyzing the Vibrational Signatures of Thiophenol Adsorbed on Small Gold Clusters by DFT Calculations
Conrard Giresse Tetsassi Feugmo, Vincent Liégeois
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Smooth scaling of valence electronic properties in fullerenes: From one carbon atom, to C60, to graphene
Greyson R. Lewis, William E. Bunting, Rajendra R. Zope, Brett I. Dunlap, and James C. Ellenbogen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 5 , published: 28 May 2013
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches
Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop-Gericke, Robert Schlögl, Frank Neese
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Causality, universality, and effective field theory for van der Waals interactions
Serdar Elhatisari, Sebastian König, Dean Lee, and H.-W. Hammer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 5 , published: 15 May 2013
Modeling environment effects on spectroscopies through QM/classical models
Benedetta Mennucci
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Rotational spectroscopy meets theory
Cristina Puzzarini
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Computing vibrational spectra from ab initio molecular dynamics
Martin Thomas, Martin Brehm, Reinhold Fligg, Peter Vöhringer, Barbara Kirchner
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Understanding multi-quantum NMR through secular approximation
Deepansh Srivastava, R. Venkata SubbaRao, Ramesh Ramachandran
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
Basile F. E. Curchod, Ursula Rothlisberger, Ivano Tavernelli
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Theoretical Methods for Ultrafast Spectroscopy
Roberto Marquardt
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory
Umberto De Giovannini, Gustavo Brunetto, Alberto Castro, Jessica Walkenhorst, Angel Rubio
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Two-Pulse Control of Large-Amplitude Vibrations in H2+
Bo Y. Chang, Seokmin Shin, Alicia Palacios, Fernando Martín, Ignacio R. Sola
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Theoretical Study of the Inversion Motion of the Ammonia Cation with Subfemtosecond Resolution for High-Harmonic Spectroscopy
Johann Förster, Alejandro Saenz
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Angle-Resolved Strong-Field Ionization of Polyatomic Molecules: More than the Orbitals Matters
Oumarou Njoya, Spiridoula Matsika, Thomas Weinacht
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Photodissociation of ClNO in the 2 1A′ State: Computational and Experimental NO Product State Distributions
Kiera M. Jones, Jadwiga A. Milkiewicz, Benjamin J. Whitaker, Alan G. Sage, Graham A. Worth
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Theoretical Shaping of Femtosecond Laser Pulses for Ultrafast Molecular Photo-Dissociation with Control Techniques Based on Time-Dependent Density Functional Theory
Alberto Castro
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Nuclear Flux Densities during a Model Pericyclic Reaction with Energies Well Above and Below the Potential Barrier
Timm Bredtmann, Hirohiko Kono, Jörn Manz, Kosuke Nakamura, Christian Stemmle
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA
Tomáš Kubař,  Marcus Elstner
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
Gas-phase structures and thermochemistry of neutral histidine and its conjugated acid and base
Vanessa Riffet, Guy Bouchoux
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
Bound states of dipolar molecules studied with the Berggren expansion method
K. Fossez, N. Michel, W. Nazarewicz, and M. Płoszajczak
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 4 , published: 25 April 2013
Single-molecule surface-enhanced Raman spectroscopy: a perspective on the current status
Hae Mi Lee, Seung Min Jin, Hyung Min Kim, Yung Doug Suh
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems
Timur R. Galeev, Benjamin D. Dunnington, J. R. Schmidt, Alexander I. Boldyrev
Phys. Chem. Chem. Phys., Vol: 15, No: 14 , published: 14 April 2013
Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bonding
Heiko Jacobsen
Phys. Chem. Chem. Phys., Vol: 15, No: 14 , published: 14 April 2013
Resonance enhanced multiphoton ionization spectroscopy of NHD2via the [B with combining tilde]1E′′-state
Chung-Hsin Yang, Gautam Sarma, Ashim Kumar Saha, David H. Parker, Colin M. Western
Phys. Chem. Chem. Phys., Vol: 15, No: 17 , published: 07 April 2013
Optimizing the Acquisition and Analysis of Confocal Images for Quantitative Single-Mobile-Particle Detection
Ouided Friaa, Melissa Furukawa, Aisha Shamas-Din, Brian Leber, David W. Andrews, Cécile Fradin
ChemPhysChem., Vol: 14, No: 11 , published: 05 April 2013
Spontaneous Emergence of Chirality in the Limited Enantioselectivity Model: Autocatalytic Cycle Driven by an External Reagent
Celia Blanco, Joaquim Crusats, Zoubir El-Hachemi, Albert Moyano, David Hochberg, Josep M. Ribó
ChemPhysChem., Vol: 14, No: 11 , published: 05 April 2013
Quantum computation with rotational states of nonpolar ionic molecules
Sang Jae Yun and Chang Hee Nam
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 4 , published: 04 April 2013
Calculation of parity-nonconserving optical rotation in iodine at 1315 nm
G. E. Katsoprinakis, L. Bougas, T. P. Rakitzis, V. A. Dzuba, and V. V. Flambaum
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 4 , published: 01 April 2013
Ab initio calculation of the electronic and vibrational properties of metal-organic molecules based on cyclic C6 intercalated with some group VIII transition metals
Stanislav L. Kuzmin, Walter W. Duley
Annalen der Physik , Vol: 525, No: 4 , published: 01 April 2013
Theoretical Study on the Mechanism of Dioxygen Evolution in Photosystem II. I. Molecular and Electronic Structures at the S0, S1, and S2 States of Oxygen-Evolving Complex
Tomoya Ichino, Yasunori Yoshioka
Bull. Chem. Soc. Jpn., Vol: 86, No: 4 , published: 01 April 2013
Approach to form long-range ion-pair molecules in an ultracold Rb gas
Adam Kirrander, Seth Rittenhouse, Marco Ascoli, Edward E. Eyler, Phillip L. Gould, and H. R. Sadeghpour
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 3 , published: 22 March 2013
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
Satoshi Maeda, Koichi Ohno, Keiji Morokuma
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
Vincenzo Barone, Ivo Cacelli, Nicola De Mitri, Daniele Licari, Susanna Monti, Giacomo Prampolini
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
The fundamental chemical equation of aromaticity
Remi Chauvin, Christine Lepetit
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
Quantum interference and multielectron effects in high-harmonic spectra of polar molecules
A. Rupenyan, P. M. Kraus, J. Schneider, and H. J. Wörner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 3 , published: 08 March 2013
Linear polyatomic molecules with Π ground state: Sensitivity to variation of the fundamental constants
M. G. Kozlov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 3 , published: 07 March 2013
Capturing the elusive aromaticity of bicalicene
W. P. Oziminski, M. Palusiak, J. Dominikowska, T. M. Krygowski, R. W. A. Havenith, C. M. Gibson, P. W. Fowler
Phys. Chem. Chem. Phys., Vol: 15, No: 9 , published: 07 March 2013
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel
Stijn Fias, Paul Geerlings, Paul Ayers, Frank De Proft
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization
Robert W. Góra, Michał Maj, Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 15, No: 7 , published: 21 February 2013
van der Waals coefficients for systems with ultracold polar alkali-metal molecules
P. S. Żuchowski, M. Kosicki, M. Kodrycka, and P. Soldán
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 2 , published: 19 February 2013
Towards an understanding of the vibrational spectrum of the neutral Au7 cluster
Luis A. Mancera, David M. Benoit
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Concept of effective Hamiltonians for transitions in multi-level systems
R. Venkata SubbaRao, Deepansh Srivastava, Ramesh Ramachandran
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Can hydrate form in carbon dioxide from dissolved water?
Bjørn Kvamme, Tatiana Kuznetsova, Pilvi-Helina Kivelæ, Jordan Bauman
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Spectroscopic studies of the (4)1Σ+ state of RbCs and modeling of the optical cycle for ultracold X 1Σ+(v=0,J=0) molecule production
V. Zuters, O. Docenko, M. Tamanis, R. Ferber, V. V. Meshkov, E. A. Pazyuk, and A. V. Stolyarov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 2 , published: 13 February 2013
Observation and analysis of resonant coupling between nearly degenerate levels of the 2 1Σg+ and 1 1Πg states of ultracold 85Rb2
R. Carollo, M. A. Bellos, D. Rahmlow, J. Banerjee, E. E. Eyler, P. L. Gould, and W. C. Stwalley
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 2 , published: 13 February 2013
Theory of the transition from sequential to concerted electrochemical proton–electron transfer
Marc T. M. Koper
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
Relations between harmonic frequencies of diatomic molecules
Shilin Hou
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids
Antonio Rizzo, Hans Ågren
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
General treatment of the multimode Jahn–Teller effect: study of fullerene cations
Harry Ramanantoanina, Matija Zlatar, Pablo García-Fernández, Claude Daul, Maja Gruden-Pavlović
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method
Xiao Shan, David C. Clary
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Analytical matrix elements of the Uehling potential in three-body systems and applications to exotic molecules
Jean-Philippe Karr and Laurent Hilico
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 1 , published: 14 January 2013
Computational complexity in electronic structure
James Daniel Whitfield, Peter John Love, Alán Aspuru-Guzik
Phys. Chem. Chem. Phys., Vol: 15, No: 2 , published: 14 January 2013
Exploring a charge-central strategy in the solution of Poisson's equation for biomolecular applications
Xingping Liu, Changhao Wang, Jun Wang, Zhilin Li, Hongkai Zhao, Ray Luo
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Theoretical aspects of dynamic nuclear polarization in the solid state – spin temperature and thermal mixing
Yonatan Hovav, Akiva Feintuch, Shimon Vega
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit
Marius Retegan, Marie-Noëlle Collomb, Frank Neese, Carole Duboc
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Hybrid density functional–molecular mechanics calculations for core-electron binding energies of glycine in water solution
Johannes Niskanen, N. Arul Murugan, Zilvinas Rinkevicius, Olav Vahtras, Cui Li, Susanna Monti, Vincenzo Carravetta, Hans Ågren
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
Toru Shiozaki, Clemens Woywod, Hans-Joachim Werner
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips
Franziska Bell, Paul M. Zimmerman, David Casanova, Matthew Goldey, Martin Head-Gordon  
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Ab  initio calculations of the spectral shapes of CO2 isolated lines including non-Voigt effects and comparisons with experiments
J.-M. Hartmann, H. Tran, N. H. Ngo, X. Landsheere, P. Chelin, Y. Lu, A.-W. Liu, S.-M. Hu, L. Gianfrani, G. Casa, A. Castrillo, M. Lepère, Q. Delière, M. Dhyne, and L. Fissiaux
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 1 , published: 02 January 2013
The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications
Shugui Hua, Wei Li, Shuhua Li
ChemPhysChem., Vol: 14, No: 1 , published: 01 January 2013
Anion–π Interactions Involving [MXn]m Anions: A Comprehensive Theoretical Study
Carolina Estarellas, David Quiñonero, Pere M. Deyà, Antonio Frontera
ChemPhysChem., Vol: 14, No: 1 , published: 01 January 2013
Are single C60 fullerenes dielectric or metallic?
Henning Zettergren, Björn O. Forsberg, Henrik Cederquist
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Dipole moments of isomeric alkoxyalcohols in cyclohexane. Comparison of Hedestrand and Fröhlich procedures with a new formula
T. P. Iglesias, Ângela F. S. Santos, Fernando J. V. Santos, Maria Luísa C. J. Moita, Isabel M. S. Lampreia,  João Carlos R. Reis
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
On the discrepancy between theory and experiment for the F–F spin–spin coupling constant of difluoroethyne
Rasmus Faber, Stephan P. A. Sauer
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
A new ab initio potential energy surface for the collisional excitation of O2 by H2
Yulia Kalugina, Otoniel Denis Alpizar, Thierry Stoecklin, François Lique
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Modified Rosen-Morse potential-energy model for diatomic molecules
Guang-Dong Zhang, Jian-Yi Liu, Lie-Hui Zhang, Wen Zhou, and Chun-Sheng Jia
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 18 December 2012
Analytic three-channel model for resonance-averaged direct and indirect dissociative recombination processes of molecular ions
I. F. Schneider, N. Pop, and Ch. Jungen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 17 December 2012
Quantum defect theory for the van der Waals plus dipole-dipole interaction
Gao-Ren Wang, Ting Xie, Yin Huang, Wei Zhang, and Shu-Lin Cong
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 14 December 2012
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
Freija De Vleeschouwer, Weitao Yang, David N. Beratan, Paul Geerlings, Frank De Proft
Phys. Chem. Chem. Phys., Vol: 14, No: 46 , published: 14 December 2012
Sensitivity enhancement and low-field spin relaxation in singlet NMR
Jiri Bocan, Giuseppe Pileio, Malcolm H. Levitt
Phys. Chem. Chem. Phys., Vol: 14, No: 46 , published: 14 December 2012
Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods
Vaida Arcisauskaite, Stefan Knecht, Stephan P. A. Sauer, Lars Hemmingsen
Phys. Chem. Chem. Phys., Vol: 14, No: 46 , published: 14 December 2012
A theoretical study of closed polyacene structures
Muammar El Khatib, Stefano Evangelisti, Thierry Leininger, Gian Luigi Bendazzoli
Phys. Chem. Chem. Phys., Vol: 14, No: 45 , published: 05 December 2012
Accurate evaluation of the resonance energies of benzene and pyridine via cyclic reference state
Ilie Fishtik, Stefan Grimme
Phys. Chem. Chem. Phys., Vol: 14, No: 45 , published: 05 December 2012
Applications of Normal Coordinates of Internal Vibrations to Generate Perturbed Structures: Dynamic Behavior of Weak to Strong Interactions Elucidated by Atoms-in-Molecules Dual Functional Analysis
Waro Nakanishi, Satoko Hayashi, Kohei Matsuiwa, Masayuki Kitamoto
Bull. Chem. Soc. Jpn., Vol: 85, No: 12 , published: 01 December 2012
New Complete Orthonormal Sets of Exponential-Type Orbitals in Standard Convention and Their Origin
Israfil I. Guseinov
Bull. Chem. Soc. Jpn., Vol: 85, No: 12 , published: 01 December 2012
A study of vibrational spectra of metallotetraphenyl porphryins: an algebraic approach
S. Rao Karumuri
Indian J. Phys., Vol: 86, No: 12 , published: 01 December 2012
Asymptotic exchange energies for H2
B. L. Burrows, A. Dalgarno, and M. Cohen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 30 November 2012
Decoherence of quantum kinematical correlations: Elastic scattering of identical particles
M. C. Morais, M. C. Nemes, R. Lichtenthäler, and A. Lépine-Szily
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 30 November 2012
Electronic fluxes during large amplitude vibrations of single, double and triple bonds
Timm Bredtmann, Emanuel Hupf, Beate Paulus
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Relativistic effects in triphenylbismuth and their influence on molecular structure and spectroscopic properties
Raphael J. F. Berger, Daniel Rettenwander, Stefan Spirk, Christian Wolf, Michael Patzschke, Martin Ertl, Uwe Monkowius, Norbert W. Mitzel
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Correlated exponential functions in high-precision calculations for diatomic molecules
Krzysztof Pachucki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 26 November 2012
Test of the Stark-effect theory using photoionization microscopy
L. B. Zhao, I. I. Fabrikant, M. L. Du, and C. Bordas
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 26 November 2012
Is C60 buckminsterfullerene aromatic?
Zhongfang Chen, Judy I. Wu, Clémence Corminboeuf, Jonathan Bohmann, Xin Lu, Andreas Hirsch, Paul von Ragué Schleyer
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Nuclear-spin-dependent parity violation in diatomic molecular ions
A. Borschevsky, M. Iliaš, V. A. Dzuba, K. Beloy, V. V. Flambaum, and P. Schwerdtfeger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 15 November 2012
Ab initio nonadiabatic study of the 3pπD 1 Πu+ state of H2 and D2
M. Glass-Maujean, H. Schmoranzer, Ch. Jungen, I. Haar, A. Knie, P. Reiss, and A. Ehresmann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 15 November 2012
Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study
Xing Gao, Qian Peng, Yingli Niu, Dong Wang, Zhigang Shuai
Phys. Chem. Chem. Phys., Vol: 14, No: 41 , published: 07 November 2012
Quantum phase analysis of field-free molecular alignment
Sang Jae Yun, Chul Min Kim, Jongmin Lee, and Chang Hee Nam
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 05 November 2012
Theoretical modeling of single-molecule fluorescence with complicated photon statistics
I. S. Osad'ko, A. V. Naumov, I. Yu. Eremchev, Yu. G. Vainer, and L. Kador
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 05 November 2012
Роль многочастичных корреляций и куперовского спаривания в процессе образования молекул в ультрахолодном газе Ферми атомов с отрицательной длиной рассеяния
Бабиченко В.С., Каган Ю.М.
Ж. эксперим. и теор. физ., Vol: 142, No: 5 , published: 01 November 2012
The Golden Rule. Application for fun and profit in electron transfer, energy transfer, and excited-state decay
Akitaka Ito, Thomas J. Meyer
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Electronic coupling for charge transfer in donor–bridge–acceptor systems. Performance of the two-state FCD model
Alexander A. Voityuk
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Vibrational cooling, heating, and instability in molecular conducting junctions: full counting statistics analysis
Lena Simine, Dvira Segal
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Vibrationally assisted electron transfer mechanism of olfaction: myth or reality?
Ilia A. Solov'yov, Po-Yao Chang, Klaus Schulten
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Geometry determination of complexes in a molecular liquid mixture using electron–vibration–vibration two-dimensional infrared spectroscopy with a vibrational transition density cube method
Rui Guo, Shaul Mukamel, David R. Klug
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Strong-field approximation for above-threshold ionization of polyatomic molecules
E. Hasović and D. B. Milošević
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 4 , published: 25 October 2012
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
Francisco José Avila Ferrer, Fabrizio Santoro
Phys. Chem. Chem. Phys., Vol: 14, No: 39 , published: 21 October 2012
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Roberto Peverati, Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes
Kevin E. Riley, Jan Řezáč, Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Spectral shifts of the n → π* and π → π* transitions of uracil based on a modified form of solvent reorganization energy
Hai-Sheng Ren, Yun-Kui Li, Quan Zhu, Jun Zhu, Xiang-Yuan Li
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Adiabatic theory of ionization by intense laser pulses: Finite-range potentials
Oleg I. Tolstikhin and Toru Morishita
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 4 , published: 11 October 2012
Time-dependent analytical R-matrix approach for strong-field dynamics. I. One-electron systems
Lisa Torlina and Olga Smirnova
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 4 , published: 05 October 2012
Time-dependent analytical R-matrix approach for strong-field dynamics. II. Many-electron systems
Lisa Torlina, Misha Ivanov, Zachary B. Walters, and Olga Smirnova
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 4 , published: 05 October 2012
Bethe logarithm for the H2+ and HD+ molecular ions
Vladimir I. Korobov and Zhen-Xiang Zhong
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 4 , published: 04 October 2012
Развитие модели спинкроссовера сжимаемой и неоднородных цепочек обменных кластеров
В. А. Морозов
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Квантово-химическое моделирование замещения лигандов в плоскоквадратных аквахлоридных комплексах палладия
В. В. Егорова, А. В. Крылов, В. Р. Флид, Н. И. Тигина
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Внутримолекулярное перераспределение колебательной энергии: от спектров высокого разрешения к динамике в реальном времени
А.А. Макаров, А.Л. Малиновский, Е.А. Рябов
Успехи физ. наук, Vol: 182, No: 10 , published: 01 October 2012
Theory of Quadrupole Contributions from Interface and Bulk in Second-Order Optical Processes
Kazuya Shiratori, Akihiro Morita
Bull. Chem. Soc. Jpn., Vol: 85, No: 10 , published: 01 October 2012
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
Igor Ying Zhang, Xin Xu
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations
Jimmy Heimdal, Ulf Ryde
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
Theoretical studies of HIV-1 reverse transcriptase inhibition
Katarzyna Świderek, Sergio Martí, Vicent Moliner
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
Generalization of homogeneous coordinate scaling in density-functional theory
Lázaro Calderín
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 27 September 2012
Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement
Igor Jakovkin, Marco Klipfel, Claudia Muhle-Goll, Anne S. Ulrich, Burkhard Luy, Ulrich Sternberg
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Jahn-Teller effect and driven binary oscillators in PT-symmetric potentials
Jing Wu and Xiao-Tao Xie
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 14 September 2012
Weakly bound molecules trapped with discrete scaling symmetries
Yusuke Nishida and Dean Lee
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 12 September 2012
Electron-impact study of the B2 molecule using the R-matrix method
Jasmeet Singh Rajvanshi and K. L. Baluja
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 07 September 2012
Vibrational energy relaxation of the ND-stretching vibration of NH2D in liquid NH3
Tim Schäfer, Alexander Kandratsenka, Peter Vöhringer, Jörg Schroeder, Dirk Schwarzer
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations
Riccardo Spezia, Alvaro Cimas, Marie-Pierre Gaigeot, Jean-Yves Salpin, Kihyung Song, William L. Hase
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Continuous symmetry measures of irreducible representations: application to molecular orbitals
Pere Alemany, David Casanova, Santiago Álvarez
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Double photoionization of the hydrogen molecule from the viewpoint of the time-delay theory
I. A. Ivanov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 2 , published: 28 August 2012
Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory
Roberto Peverati, Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin
Rashid R. Valiev, Victor N. Cherepanov, Victor Ya. Artyukhov, Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects
Etienne Plésiat, Piero Decleva, Fernando Martín
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Complexation behavior of trivalent actinides and lanthanides with 1,10-phenanthroline-2,9-dicarboxylic acid based ligands: insight from density functional theory
Debashree Manna, Tapan K. Ghanty
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Accurate spin–orbit and spin–other-orbit contributions to the g-tensor for transition metal containing systems
A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives
Habtamu Z. Beneberu, Yong-Hui Tian, Miklos Kertesz
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Computational methodologies and physical insights into electronic energy transfer in photosynthetic light-harvesting complexes
Leonardo A. Pachón, Paul Brumer
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Нулевая энергия и нулевые колебания: как они обнаруживаются экспериментально
Ю.М. Ципенюк
Успехи физ. наук, Vol: 182, No: 8 , published: 01 August 2012
Proton exchange within water molecule
V. K. Konyukhov
Кpатк. сообщ. по физ. ФИAН, Vol: 2012, No: 8 , published: 01 August 2012
Comment on “Weakly bound states of the He-He-Ca triatomic system”
D. David López-Durán, T. González-Lezana, G. Delgado-Barrio, P. Villarreal, and F. A. Gianturco
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 1 , published: 25 July 2012
Reply to ``Comment on `Weakly bound states of the He-He-Ca triatomic system' ''
Qingdong Gou and Yong Li
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 1 , published: 25 July 2012
Noncovariant gauge fixing in the quantum Dirac field theory of atoms and molecules
Adam Stokes
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 1 , published: 23 July 2012
Rotationally resolved magnetic vibrational circular dichroism of the paramagnetic molecule NO
Baoliang Wang, Petr Bouř and Timothy A. Keiderling
Phys. Chem. Chem. Phys., Vol: 14, No: 27 , published: 21 July 2012
Excitation energies from relativistic coupled-cluster theory of general excitation rank: Initial implementation and application to the silicon atom and to the molecules XH (X = As, Sb, Bi)
Mickaël Hubert, Lasse K. Sørensen, Jeppe Olsen, and Timo Fleig
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 1 , published: 13 July 2012
Numerical computation of dynamically important excited states of many-body systems
Mateusz Łącki, Dominique Delande, and Jakub Zakrzewski
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 1 , published: 05 July 2012
Межмолекулярные взаимодействия и фотопроцессы в молекулярных системах
Артюхов В.Я., Майер Г.В.
Изв. вузов. Физ., Vol: 55, No: 7 , published: 01 July 2012
On the interaction between an electric quadrupole moment and electric fields
K. Bakke
Annalen der Physik , Vol: 524, No: 6-7 , published: 01 July 2012
Alternative approach to the solution of the momentum-space Schrödinger equation for bound states of the N-dimensional Coulomb problem
R. Szmytkowski
Annalen der Physik , Vol: 524, No: 6-7 , published: 01 July 2012
Supersymmetric solution of Schrödinger equation by using the asymptotic iteration method
G. Kocak, O. Bayrak, I. Boztosun
Annalen der Physik , Vol: 524, No: 6-7 , published: 01 July 2012
Современные тенденции развития теории химического строения А. М. Бутлерова
В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2012, No: 7 , published: 01 July 2012
Calculation of quadrupole polarizabilities with combined configuration interaction and coupled-cluster method
S. G. Porsev, M. S. Safronova, and M. G. Kozlov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 6 , published: 28 June 2012
Non-adiabatic excited state dynamics of riboflavin after photoexcitation
Bastian Klaumünzer, Dominik Kröner, Hans Lischka and Peter Saalfrank
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
Reference electronic structure calculations in one dimension
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke and Steven R. White
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
Natural molecular fragments, functional groups, and holographic constraints on electron densities
Paul G. Mezey
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
The Nature of Chemical Bonds from PNOF5 Calculations
Jon M. Matxain, Mario Piris , Jon Uranga, Xabier Lopez,  Gabriel Merino, Jesus M. Ugalde
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
An MO-Based Identification of Charge-Shift Bonds
Renana Gershoni-Poranne,  Amnon Stanger
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO–4HeN complex, N = 1…10
Jordan A. Ramilowski and David Farrelly
Phys. Chem. Chem. Phys., Vol: 14, No: 22 , published: 14 June 2012
Fragment and localized orbital methods in electronic structure theory
Gregory J. O. Beran and So Hirata
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
Shuhao Wen, Kaushik Nanda, Yuanhang Huang and Gregory J. O. Beran
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Exploring chemistry with the fragment molecular orbital method
Dmitri G. Fedorov, Takeshi Nagata and Kazuo Kitaura
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
Christine Krause and Hans-Joachim Werner
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems
Cesare Pisani, Martin Schütz, Silvia Casassa, Denis Usvyat, Lorenzo Maschio, Marco Lorenz and Alessandro Erba
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
Masato Kobayashi and Hiromi Nakai
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
Hannah R. Leverentz, Katie A. Maerzke, Samuel J. Keasler, J. Ilja Siepmann and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
John M. Herbert, Leif D. Jacobson, Ka Un Lao and Mary A. Rohrdanz
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Approximately size extensive local multireference singles and doubles configuration interaction
David B. Krisiloff and Emily A. Carter
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Systematic fragmentation of large molecules by annihilation
Michael A. Collins
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
Spencer R. Pruitt, Matthew A. Addicoat, Michael A. Collins and Mark S. Gordon
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Fragment occupations in partition density functional theory
Rougang Tang, Jonathan Nafziger and Adam Wasserman
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms
Suehiro Iwata
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
Peng Zhang, Donald G. Truhlar and Jiali Gao
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Localized optimized orbitals, coupled cluster theory, and chiroptical response properties
Harley R. McAlexander, Taylor J. Mach and T. Daniel Crawford
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
Tong Zhu, Xiao He and John Z. H. Zhang
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Hybrid one-electron/many-electron methods for ionized states of molecular clusters
Jinmei Zhang and Edward F. Valeev
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
A Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Applications of Benzo-Fused Tetra(triptycene)porphyrins
Dongdong Qi, Lijuan Zhang, Luyang Zhao,  Xue Cai,  Jianzhuang Jiang
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Determination of the Static Zero-Field Splitting of Gd3+ Complexes in Solution from the Shifts of the Central Magnetic Fields of Their EPR Spectra
Pascal H. Fries, Elie Belorizky
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Determination of the Static Zero-Field Splitting of Gd3+ Complexes in Solution from the Shifts of the Central Magnetic Fields of Their EPR Spectra
Pascal H. Fries, Elie Belorizky
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Magic Pairs and Structural Transitions in Binary Metallic Clusters
Liviu-Cristian Cune
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Derivation of a Model Hamiltonian in the “Short Time Scale” Limit
Sizhuk A.S., Yezhov S.M.
Укр. фiз. ж., Vol: 57, No: 6 , published: 01 June 2012
Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water
Anne B. McCoy, Timothy L. Guasco, Christopher M. Leavitt, Solveig G. Olesen and Mark A. Johnson
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
Time–energy mapping of photoelectron angular distribution: application to photoionization stereodynamics of nitric oxide
Yoshi-Ichi Suzuki, Ying Tang and Toshinori Suzuki
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
P-odd interaction constant WA from relativistic ab initio calculations of diatomic molecules
A. Borschevsky, M. Iliaš, V. A. Dzuba, K. Beloy, V. V. Flambaum, and P. Schwerdtfeger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 5 , published: 22 May 2012
Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations
Ove Christiansen
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations
James B. Robinson and Peter J. Knowles
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
Florian Dommert, Katharina Wendler, Prof. Dr. Robert Berger, Dr. Luigi Delle Site, Prof. Dr. Christian Holm
ChemPhysChem., Vol: 13, No: 7 , published: 14 May 2012
К вопросу о постановке задачи в общей квантовой теории спектров многоатомных молекул
Л. А. Грибов
Оптика и спектроскопия, Vol: 112, No: 5 , published: 01 May 2012
U(2) Lie Algebraic Study of Vibrational Spectra of Fullerene C80 and Its Epoxide C80–O
Sen R., Kalyan A., Paul R.S., Das R., Choudhury J., Sarkar N.K., Bhattacharjee R.
Укр. фiз. ж., Vol: 57, No: 5 , published: 01 May 2012
Энергетический спектр и оптические переходы в фуллерене С 70
Мурзашев А.И.
Изв. вузов. Физ., Vol: 55, No: 5 , published: 01 May 2012
Born-Oppenheimer potential for HeH+
Krzysztof Pachucki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 4 , published: 11 April 2012
Classical Reactive Molecular Dynamics Implementations: State of the Art
Karim Farah, Florian Müller-Plathe, Michael C. Böhm
ChemPhysChem., Vol: 13, No: 5 , published: 10 April 2012
A simulated annealing based study to design optimum pulses for selective target excitation in vibrational levels
S. Guha, N. Mukherjee, P. Chaudhury
Indian J. Phys., Vol: 86, No: 4 , published: 01 April 2012
Protonic structure of CH3OH described by electroprotonic wave functions
Tsuyoshi Kato and Kaoru Yamanouchi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 3 , published: 30 March 2012
Feshbach projection-operator partitioning for quantum open systems: Stochastic approach
Jun Jing, Lian-Ao Wu, J. Q. You, and Ting Yu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 3 , published: 28 March 2012
An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins
Toru Matsui, Takeshi Baba, Katsumasa Kamiya and Yasuteru Shigeta
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity
Xuefei Xu, Ewa Papajak, Jingjing Zheng and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Effect of the overall rotation on the cistrans isomerization of HONO induced by an external field
Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
The linear response kernel of conceptual DFT as a measure of aromaticity
Nick Sablon, Frank De Proft, Miquel Solà and Paul Geerlings
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
Combining MFD and PIE for Accurate Single-Pair Förster Resonance Energy Transfer Measurements
Dr. Volodymyr Kudryavtsev, Dr. Martin Sikor, Dr. Stanislav Kalinin, Dr. Dejana Mokranjac, Prof. Dr. Claus A. M. Seidel and Prof. Don C. Lamb
ChemPhysChem., Vol: 13, No: 4 , published: 19 March 2012
Hidden Markov Analysis of Trajectories in Single-Molecule Experiments and the Effects of Missed Events
Johannes Stigler and Prof. Dr. Matthias Rief
ChemPhysChem., Vol: 13, No: 4 , published: 19 March 2012
Расчет колебательных уровней энергии трехатомных молекул симметрии C2v и CS суммированием расходящихся рядов теории возмущений Релея–Шрёдингера
А. Д. Быков, К. В. Калинин
Оптика и спектроскопия, Vol: 112, No: 3 , published: 01 March 2012
Existence of triply charged actinide-hydride molecules
Johannes Lachner, Marcus Christl, Christof Vockenhuber, Hans-Arno Synal, Xiaoyan Cao-Dolg, and Michael Dolg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 2 , published: 28 February 2012
Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov–Bogolyubov time averaging and a restricted state-space
Alexander Karabanov, Anniek van der Drift, Luke J. Edwards, Ilya Kuprov and Walter Köckenberger
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
Improving anharmonic infrared spectra using semiclassically prepared molecular dynamics simulations
Nguyen-Thi Van-Oanh, Cyril Falvo, Florent Calvo, David Lauvergnat, Marie Basire, Marie-Pierre Gaigeot, Pascal Parneix
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods
Patrick Bultinck, Dimitri Van Neck, Guillaume Acke, Paul W. Ayers
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Quantum defects of nonpenetrating Rydberg states of the SO molecule in adiabatic and nonadiabatic regions of the spectrum
Dmitry L. Dorofeev, Sergei V. Elfimov, and Boris A. Zon
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 2 , published: 14 February 2012
Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations
Zhigang Sun, Weitao Yang and Dong H. Zhang
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
On the analyses of fluorescence depolarisation data in the presence of electronic energy migration. Part II: Applying and evaluating two-photon excited fluorescence
Oleg Opanasyuk, Therese Mikaelsson, Linus Ryderfors, Emad Mukhtar and Lennart B.-Å. Johansson
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Measurement and Applications of Long-Range Heteronuclear Scalar Couplings: Recent Experimental and Theoretical Developments
Nilamoni Nath, Lokesh, Nagarajarao Suryaprakash
ChemPhysChem., Vol: 13, No: 3 , published: 14 February 2012
Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?
Sharon Achamma Abraham, Deepthi Jose, Ayan Datta
ChemPhysChem., Vol: 13, No: 3 , published: 14 February 2012
Can Aromaticity Coexist with Diradical Character? An Ab Initio Valence Bond Study of S2N2 and Related 6π-Electron Four-Membered Rings E2N2 and E42+ (E=S, Se, Te)
Benoît Braïda, Aurélien Lo, Philippe C. Hiberty
ChemPhysChem., Vol: 13, No: 3 , published: 14 February 2012
Coherent Motion Reveals Non-Ergodic Nature of Internal Conversion between Excited States
Thomas S. Kuhlman, Theis I. Sølling, Klaus B. Møller
ChemPhysChem., Vol: 13, No: 3 , published: 14 February 2012
Few-body bound-state stability of dipolar molecules in two dimensions
A. G. Volosniev, D. V. Fedorov, A. S. Jensen, and N. T. Zinner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 2 , published: 08 February 2012
Binding and structure of tetramers in the scaling limit
M. R. Hadizadeh, M. T. Yamashita, Lauro Tomio, A. Delfino, and T. Frederico
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 2 , published: 08 February 2012
Numerical solution of the time-independent Dirac equation for diatomic molecules: B splines without spurious states
François Fillion-Gourdeau, Emmanuel Lorin, and André D. Bandrauk
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 2 , published: 07 February 2012
Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory
James W. Snyder Jr.,  David A. Mazziotti
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
The Stern–Gerlach experiment and the effects of spin relaxation
Håkan Wennerström,  Per-Olof Westlund
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Interplay of strong chemical bonds and the repulsive Coulomb force in the metastable states of triply ionized homonuclear molecules: A theoretical study of N23+ and O23+
Yutaka Imamura and Takaki Hatsui
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 31 January 2012
Strong-field adiabatic passage in the continuum: Electromagnetically induced transparency and stimulated Raman adiabatic passage
A. Eilam and M. Shapiro
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 27 January 2012
Nuclear spin conversion in H2O
P. Cacciani, J. Cosléou, and M. Khelkhal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 27 January 2012
Overhauser DNP with 15N labelled Frémy's salt at 0.35 Tesla
Maria-Teresa Türke, Giacomo Parigi, Claudio Luchinat and Marina Bennati
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Fast orbital localization scheme in molecular fragments resolution
Piotr de Silva, Marek Giebułtowski and Jacek Korchowiec
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Anharmonic nuclear dynamics in the mixed quantum-classical limit
Mohamad Toutounji
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature
Phuong H. Nguyen and Philippe Derreumaux
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
The fourth age of quantum chemistry: molecules in motion
Attila G. Császár, Csaba Fábri, Tamás Szidarovszky, Edit Mátyus, Tibor Furtenbacher and Gábor Czakó
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 January 2012
Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation
Daniel H. Friese, Christof Hättig and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 January 2012
Ab initio and empirical energy landscapes of (MgF2)n clusters (n = 3, 4)
S. Neelamraju, J. C. Schön, K. Doll and M. Jansen
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 January 2012
Progress and Challenges in the Calculation of Electronic Excited States
Leticia González, Daniel Escudero,  Luis Serrano-Andrés
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Rotational Energy Transfer of SH(X2Π, v′′=0, J′′=0.5–10.5) by Collision with Ar: Λ-Doublet Resolved Transition Propensity
Po-Yu Tsai, King-Chuen Lin
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Об устойчивости симметричных четырехчастичных молекул
Т. К. Ребане
Оптика и спектроскопия, Vol: 112, No: 1 , published: 14 January 2012
Weakly bound states of the He-He-Ca triatomic system
Qingdong Gou and Yong Li
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 13 January 2012
Routes to formation of highly excited neutral atoms in the breakup of strongly driven H2
A. Emmanouilidou, C. Lazarou, A. Staudte, and U. Eichmann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 11 January 2012
Perspectives of relativistic quantum chemistry: the negative energy cat smiles
Wenjian Liu
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Improved chemical energy component analysis
I. Mayer
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski, Stijn Fias and Patrick Bultinck
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
How do electron localization functions describe π-electron delocalization?
Stephan N. Steinmann, Yirong Mo and Clemence Corminboeuf
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa
Santanab Giri, Sateesh Bandaru, Arindam Chakraborty and Pratim K. Chattaraj
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons
Dibyajyoti Ghosh, Ganga Periyasamy and Swapan K. Pati
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies
Milan Randić, Alexandru T. Balaban and Dejan Plavšić
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Using Clar sextets for two- and three-dimensional aromatic systems
Alexandru T. Balaban
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins
Heike Fliegl, Dage Sundholm and Fabio Pichierri
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings
Stefano Pelloni, Guglielmo Monaco, Paolo Lazzeretti and Riccardo Zanasi
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
4-Component relativistic magnetically induced current density using London atomic orbitals
David Sulzer, Małgorzata Olejniczak, Radovan Bast and Trond Saue
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
Ferran Feixas, Jelle Vandenbussche, Patrick Bultinck, Eduard Matito and Miquel Solà
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Ab initio theoretical calculations of the electronic excitation energies of small water clusters
Hiroto Tachikawa, Akihiro Yabushita and Masahiro Kawasaki
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Homolytic molecular dissociation in natural orbital functional theory
J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez and J. M. Ugalde
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters
Laia Vilà-Nadal, Scott G. Mitchell, Antonio Rodríguez-Fortea, Haralampos N. Miras, Leroy Cronin and Josep M. Poblet
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Theoretical and experimental studies of CH3X–Y2 rotational line shapes for atmospheric spectra modelling: application to room-temperature CH3Cl–O2
Jeanna Buldyreva, Mickaël Guinet, Sophie Eliet, Francis Hindle, Gaël Mouret, Robin Bocquet and Arnaud Cuisset
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study
Antonio Bauzá, David Quiñonero, Antonio Frontera and Pere M. Deyà
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Post-modern valence bond theory for strongly correlated electron spins
David W. Small, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Multi-structural thermodynamics of C–H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals
Jingjing Zheng, Tao Yu,  Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
Narbe Mardirossian, John A. Parkhill and Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures
Vitaly V. Chaban,  Oleg V. Prezhdo
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
A density functional theory study of uranium(VI) nitrate monoamide complexes
Antonio Prestianni, Laurent Joubert, Alexandre Chagnes, Gérard Cote,  Carlo Adamo
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters
Jérôme Cuny, Kateryna Sykina, Bruno Fontaine, Laurent Le Pollès, Chris J. Pickard, Régis Gautier
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Photoassociation spectroscopy of ultracold metastable 3He dimers
Daniel G. Cocks, Gillian Peach and Ian B. Whittingham
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Lifetime of vibrational levels from Fourier grid calculations: RbCs example
B. E. Londoño, J. Mahecha, E. Luc-Koenig and A. Crubellier
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Theoretical description of adiabatic laser alignment and mixed-field orientation: the need for a non-adiabatic model
J. J. Omiste, M. Gärttner, P. Schmelcher, R. González-Férez, L. Holmegaard, J. H. Nielsen, H. Stapelfeldt and J. Küpper
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Homogeneous Bose gas of dipolar molecules in the mean field approximation
Robert E. Zillich and K. Birgitta Whaley
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Theoretical characterization of laser- and sympathetically-cooled ions in surface-electrode ion traps
I. M. Georgescu and S. Willitsch
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Implementing quantum algorithms in hyperfine levels of ultracold polar molecules by optimal control
Philippe Pellegrini, Stéphane Vranckx and Michèle Desouter-Lecomte
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Deeply bound cold caesium molecules formed after 0g resonant coupling
H. Lignier, A. Fioretti, R. Horchani, C. Drag, N. Bouloufa, M. Allegrini, O. Dulieu, L. Pruvost, P. Pillet and D. Comparat
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Charge exchange in collisions of beryllium with its ion
Peng Zhang, Alexander Dalgarno, Robin Côté and Enrico Bodo
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Treating highly charged carbon and fullerene clusters as dielectric particles
Anthony J. Stace and Elena Bichoutskaia
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Al(CN) 3− 6 and Al(NC)3−6 trianions
Thomas Sommerfeld and Bijay Bhattarai
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Time-resolved photoelectron spectroscopy: from wavepackets to observables
Guorong Wu, Paul Hockett and Albert Stolow
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Scrutinizing the effects of polarization in QM/MM excited state calculations
Kristian Sneskov, Tobias Schwabe, Ove Christiansen and Jacob Kongsted
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Acid–base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met)
Vanessa Riffet, Gilles Frison and Guy Bouchoux
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Jörg Behler
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
Impact of tunneling on hydrogen-migration of the n-propylperoxy radical
Feng Zhang and Theodore S. Dibble
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
Pedro Salvador, I-Hsien (Midas) Tsai,  J. J. Dannenberg
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Electric field-controlled dissociation and association of porphyrin J-aggregates in aqueous solution
Kazuaki Nakata, Takayoshi Kobayashi,  Eiji Tokunaga
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Multi-state multi-mode nuclear dynamics on three isomers of C6H4F+2 using parallelized TDDVR approach
Subhankar Sardar, Panchanan Puzari and Satrajit Adhikari
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants
Olga L. Malkina, Anežka Křístková, Elena Malkin, Stanislav Komorovský and Vladimir G. Malkin
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
Denis Jacquemin, Benedetta Mennucci and Carlo Adamo
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
Francisco José Avila Ferrer, Roberto Improta, Fabrizio Santoro and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
Slow photoelectron velocity-map imaging spectroscopy of the phenoxide and thiophenoxide anions
Jongjin B. Kim, Tara I. Yacovitch, Christian Hock and Daniel M. Neumark
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors
Valentin Paul Nicu, Evert Jan Baerends
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Electron delocalization in various triply linked zinc(II) porphyrin arrays: role of antiaromatic junctions between aromatic porphyrins
Sung Cho, Min-Chul Yoon, Kil Suk Kim, Pyosang Kim, Dongho Kim
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters
Yongliang Yong, Bin Song, Pimo He
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Correlation effects on the structure and dynamics of the H3O+ hydrate: B3LYP/MM and MP2/MM MD simulations
Thanawat Somtua, Anan Tongraar
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
Waldemar Hujo and Stefan Grimme
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z=CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin–spin coupling constants across intermolecular bonds
Janet E. Del Bene, Ibon Alkorta and José Elguero
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
A combined Raman- and infrared jet study of mixed methanol–water and ethanol–water clusters
Marija Nedić, Tobias N. Wassermann, René Wugt Larsen and Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules
Troels Markussen, Robert Stadler, Kristian S. Thygesen
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry
Roie Volkovich, Rainer Härtle, Michael Thoss, Uri Peskin
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Spin seebeck coefficient of a molecular spin pump
Jonas Fransson, Michael Galperin
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem
Xiao Zheng, ChiYung Yam, Fan Wang, GuanHua Chen
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach
Yoshinobu Akinaga, Jaewoon Jung, Seiichiro Ten-no
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part I. Static aspects
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Theoretical study of the electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part II. Dynamics consequences
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation
Celestino Angeli, Carmen J. Calzado, Coen de Graaf, Rosa Caballol
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation
Weiwei Wang, Jingshuang Dang, Xiang Zhao
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules
Alexander Schubert, Volker Engel
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Rovibrational levels of HD
Pachucki Krzysztof Pachucki/Komasa Jacek
Phys. Chem. Chem. Phys., Vol: 12, No: 32 , published: 06 August 2011
Quantum stereodynamics of Li + HF reactive collisions: the role of reactants polarization on the differential cross section
L. González-Sánchez, O. Vasyutinskii, A. Zanchet, C. Sanz-Sanz and O. Roncero
Phys. Chem. Chem. Phys., Vol: 13, No: 30 , published: 29 July 2011
Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size
Drew F. Parsons, Mathias Boström, Pierandrea Lo Nostro and Barry W. Ninham
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations
Leonardo Belpassi, Loriano Storchi, Harry M. Quiney and Francesco Tarantelli
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution
N. Arul Murugan, Jacob Kongsted, Zilvinas Rinkevicius, Keęstutis Aidas, Kurt V. Mikkelsen and Hans Ågren
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials
Terry J. Frankcombe and Geert-Jan Kroes
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Kinetics of Thermal Excitation of a Molecule in a Condensed Medium
Teslenko V.I., Iatsenko D.Y.
Укр. фiз. ж., Vol: 56, No: 7 , published: 18 July 2011
Quantifying the breakdown of the Born–Oppenheimer approximation in surface chemistry
Igor Rahinov, Russell Cooper, Daniel Matsiev, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 28 , published: 15 July 2011
The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals
W. Carl Lineberger and Weston Thatcher Borden
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
Does the concept of Clar's aromatic sextet work for dicationic forms of polycyclic aromatic hydrocarbons?—testing the model against charged systems in singlet and triplet states
Justyna Dominikowska and Marcin Palusiak
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
Entanglement Symmetry, Amplitudes, and Probabilities: Inverting Born’s Rule
Wojciech H. Zurek
Phys. Rev. Lett., Vol: 106, No: 25 , published: 22 June 2011
An analysis of two local measures of the electronic localization: a comparison with the ELF and the exchange-correlation density results
Luis Rincón, José E. Alvarellos, Rafael Almeida
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Application of the electron density force to chemical reactivity
Christophe Morell, Paul W. Ayers, André Grand. et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path
A. J. C. Varandas
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory
Mu-Jeng Cheng, Robert J. Nielsen, Jamil Tahir-Kheli, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase
Oliver Hampe, Tatjana Karpuschkin, Matthias Vonderach, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Long-range energy transfer and ionization in extended quantum systems driven by ultrashort spatially shaped laser pulses
Guennaddi K., Paramonov André, D. Bandrauk, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
A semi-classical model of attosecond electron localization in dissociative ionization of hydrogen
Freek Kelkensberg, Giuseppe Sansone, Misha Y. Ivanov
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Waveform control of orientation-dependent ionization of DCl in few-cycle laser fields
I. Znakovskaya, P. von den Hoff, N. Schirmel, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Laser-induced alignment and anti-alignment of rotationally excited molecules
Nina Owschimikow, Burkhard Schmidt, Nikolaus Schwentner
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Monitoring the effect of a control pulse on a conical intersection by time-resolved photoelectron spectroscopy
Yasuki Arasaki, Kwanghsi Wang, Vincent McKoy, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
New coupled cluster approaches based on the unrestricted Hartree–Fock reference for treating molecules with multireference character
Jun Shen, Enhua Xu, Zhuangfei Kou, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Quantum control of a molecular system in an intense field via the selective population of dressed states
Hongbin Yao, Yujun Zheng
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Распад отрицательного молекулярного иона в постоянном электрическом поле
Борзунов С.В., Манаков Н.Л., Старас А.Ф., et al.
Ж. эксперим. и теор. физ., Vol: 139, No: 5 , published: 14 May 2011
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
Marcus Böckmann, Dominik Marx, Christine Peter, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Ground-state properties of LiH by reptation quantum Monte Carlo methods
Egor Ospadov, Daniel G. Oblinsky, Stuart M. Rothstein
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Momentum vector correlations in three-particle fragmentation of triatomic hydrogen
H. Höffler, P. C. Fechner, M. Gisi, F. Baumgartner, U. Galster, and H. Helm
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 29 April 2011
Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections
Sergiy Bubin, Monika Stanke, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 29 April 2011
Quantum control by means of Hamiltonian structure manipulation
A. Donovan, V. Beltrani, H. Rabitz
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Faddeev random-phase approximation for molecules
Matthias Degroote, Dimitri Van Neck, and Carlo Barbieri
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 27 April 2011
Precision spectroscopy of the 207Pb19F molecule: Implications for measurement of P-odd and T-odd effects
Lukas D. Alphei, Jens-Uwe Grabow, A. N. Petrov, Richard Mawhorter, Benjamin Murphy, Alexander Baum, Trevor J. Sears, T. Zh. Yang, P. M. Rupasinghe, C. P. McRaven, and N. E. Shafer-Ray
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 21 April 2011
Proton-structure corrections to hyperfine splitting in muonic hydrogen
Carl E. Carlson, Vahagn Nazaryan, and Keith Griffioen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 19 April 2011
Gerade-ungerade mixing in the hydrogen molecule
Krzysztof Pachucki and Jacek Komasa
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 19 April 2011
Electron Conductivity in Modified Models of Artificial Metal–DNA Using Green’s Function-Based Elastic Scattering Theory
Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Yasuteru Shigeta, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi
Bull. Chem. Soc. Jpn., Vol: 84, No: 4 , published: 13 April 2011
Predicting and verifying transition strengths from weakly bound molecules
K. Aikawa, D. Akamatsu, M. Hayashi, J. Kobayashi, M. Ueda, and S. Inouye
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 11 April 2011
Probing dissociative molecular dications by mapping vibrational wave functions
R. Püttner, T. Arion, M. Förstel, T. Lischke, M. Mucke, V. Sekushin, G. Kaindl, A. M. Bradshaw, and U. Hergenhahn
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 08 April 2011
Breakup of the aligned H2 molecule by xuv laser pulses: A time-dependent treatment in prolate spheroidal coordinates
Xiaoxu Guan, Klaus Bartschat, and Barry I. Schneider
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 06 April 2011
Vibrational Feshbach resonances in near-threshold HOCO- photodetachment: A theoretical study
S. Miyabe, D. J. Haxton, K. V. Lawler, A. E. Orel, C. W. McCurdy, and T. N. Rescigno
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 01 April 2011
Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls
Tiana Davide, Francisco E., Blanco M. A., et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 11 , published: 18 March 2011
Exploring dynamical electron theory beyond the Born–Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field
Takatsuka Kazuo, Yonehara Takehiro
Phys. Chem. Chem. Phys., Vol: 13, No: 11 , published: 18 March 2011
Controlling the sense of molecular rotation: Classical versus quantum analysis
Yuri Khodorkovsky, Kenta Kitano, Hirokazu Hasegawa, Yasuhiro Ohshima, and Ilya Sh. Averbukh
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 28 February 2011
Stark resonances of the Yukawa potential: Energies and widths, crossings and avoided crossings
Mariusz Pawlak and Mirosław Bylicki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 25 February 2011
Intensity-dependent interference effect in high-order harmonic generation from aligned H2 + molecules
Yan Wu, Jingtao Zhang, Huiliang Ye, and Zhizhan Xu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 22 February 2011
Structure sensitivity of double inner-shell holes in sulfur-containing molecules
P. Linusson, O. Takahashi, K. Ueda, J. H. D. Eland, and R. Feifel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 18 February 2011
Accounting for electronic polarization in non-polarizable force fields
gor Leontyev, Alexei Stuchebrukhov
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
The ab initio calculation of molecular electric, magnetic and geometric properties
Radovan Bast, Ulf Ekström, Bin Gao et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach
Masanori Tachikawa, Yukiumi Kita, Robert J. Buenker
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Electronic structure calculations of low-lying electronic states of O3
Huixian Han, Bingbing Suo, Daiqian Xie et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate
Álvaro Valdés, Geert-Jan Kroes
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Determination of molecular hyperfine-structure constant using the second-order relativistic many-body perturbation theory
Malaya K. Nayak and Rajat K. Chaudhuri
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 14 February 2011
Quantum-information analysis of electronic states of different molecular structures
G. Barcza, Ö. Legeza, K. H. Marti, and M. Reiher
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 1 , published: 14 January 2011
Transfer ionization in fast ion-atom collisions: Four-body Born distorted-wave theory
Dževad Belkić and Ivan ManÄ?ev
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 1 , published: 13 January 2011
Holstein–Peirls–Hubbard trimer as a model for quadrupolar two-photon absorbing dyes
Robertino Pilot, Renato Bozio
Phys. Chem. Chem. Phys., Vol: 13, No: 1 , published: 07 January 2011
Empty level structure of boryl-substituted pentacyclic heteroaromatics
Alberto Modell, Derek Jones
Phys. Chem. Chem. Phys., Vol: 13, No: 1 , published: 07 January 2011
Solvation structure of coronene–transition metal complex: a RISM-SCF study
Hirofumi Sato, Chisa Kikumori, Shigeyoshi Sakaki
Phys. Chem. Chem. Phys., Vol: 13, No: 1 , published: 07 January 2011
Determination of a silane intermolecular force field potential model from an ab initio calculation
Arvin Huang-Te Li, Sheng D. Chao, and Chien-Cheng Chang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 6 , published: 29 December 2010
Adiabatic hyperspherical study of weakly bound helium–helium–alkali-metal triatomic systems
Hiroya Suno and B. D. Esry
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 6 , published: 29 December 2010
Dirac-Hartree-Fock perturbation calculation of magnetic Shielding using the external field-dependent restricted magnetic balance condition
Hamaya S./Fukui H.
Bull. Chem. Soc. Jpn., Vol: 83, No: 6 , published: 16 December 2010
A hybrid data base: quantum chemistry literature data base. II. New concept and new methodology
Takano K./Koga N./Matsushita T./et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 6 , published: 16 December 2010
Матричный метод для моделирования туннельного переноса
Федирко В.А./Поляков С.В./Зенюк Д.А.
Мат. моделир., Vol: 22, No: 5 , published: 10 December 2010
Symmetry breaking in the cyclic C3C2H radical
Benjamin Mintz, T. Daniel Crawford
Phys. Chem. Chem. Phys., Vol: 12, No: 47 , published: 10 December 2010
Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function
David Casanova, Pere Alemany
Phys. Chem. Chem. Phys., Vol: 12, No: 47 , published: 10 December 2010
Квазиклассические спектральные серии оператора Шредингера с дельта-потенциалом на прямой и на сфере
Филатова Т.А./Шафаревич А.И.
Теор. и мат. физ., Vol: 164, No: 2 , published: 06 December 2010
Квантовохимическое исследование транс-влияния в линейных комплексах золота(I)
Соколов А.Ю./Сизова О.В.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Strong 3p-T1u hybridization in Ar@C60
M. Morscher, A. P. Seitsonen, S. Ito, H. Takagi, N. Dragoe, and T. Greber
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 29 November 2010
Laser-cooled RaF as a promising candidate to measure molecular parity violation
T. A. Isaev, S. Hoekstra, and R. Berger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 24 November 2010
Numerical solution of the Hartree-Fock equation in molecular geometries
James D. Talman
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 23 November 2010
A density functional theory approach to noncovalent interactions via interacting monomer densities
Łukasz Rajchel, Piotr S. Żuchowski, Michał Hapka et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 44 , published: 19 November 2010
Optimizing the resolution of the alternating-gradient m/μ selector
Frank Filsinger, Stephan Putzke, Henrik Haak, Gerard Meijer, and Jochen Küpper
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 15 November 2010
Stark-tuned Förster resonance and dipole blockade for two to five cold Rydberg atoms: Monte Carlo simulations for various spatial configurations
I. I. Ryabtsev, D. B. Tretyakov, I. I. Beterov, V. M. Entin, and E. A. Yakshina
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 09 November 2010
Combining density-functional theory and density-matrix-functional theory
Daniel R. Rohr, Julien Toulouse, and Katarzyna Pernal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 01 November 2010
Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study
Xin Li, Qiong Zhang, Yaoquan Tu, Hans Ågren et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods
Alister J. Page, David J. D. Wilson, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes
Cina Foroutan-Nejad, Shant Shahbazian, Parviz Rashidi-Ranjbar
Phys. Chem. Chem. Phys., Vol: 12, No: 39 , published: 15 October 2010
Density functional approximations for charge transfer excitations with intermediate spatial overlap
Ruifang Li, Jingjing Zheng, Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 12, No: 39 , published: 15 October 2010
An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory
Dreuw A./Pl~:otner J./Wormit M./et al.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Density-functional theory with orbital-dependent functionals: exact-exchange Kohn-Sham and density-functional response methods
G~:orling A./Ipatov A./G~:otz A.W./Hesselmann A.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Electron structure quantum Monte Carlo
L~:ochow A./Petz R./Schwarz A.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties
Yang J./H~:attig C.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
A quasirelativistic two-component density functional and Hartree-Fock program
van W~:ullen C.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Orbital-dependent representation of correlation energy functional
Jiang H./Engel E.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Coupling of short-range density-functional with long-range Post-Hartree-Fock methods
Goll E./Werner H.-J./Stoll H.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Benchmark studies for explicitly correlated perturbation- and coupled cluster theories
Werner H.-J./Knizia G./Adler T.B./Marchetti O.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Fully automated implementation of the incremental scheme for correlation energies
Friedrich J./Hanrath M./Dolg M.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Local time-dependent coupled cluster response for properties of excited states in large molecules
Kats D./Sch~:utz M.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Analytic calculation of first-order molecular properties at the explicitly-correlated second-order Moller-Plesset level
H~:ofener S./H~:attig C./Klopper W.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Анализ энергетики нагружаемого квантового ангармонического осциллятора в широкой области температур
Гиляров В.Л./Слуцкер А.И.
Ж. техн. физ., Vol: 80, No: 5 , published: 08 October 2010
Диффузия Арнольда в системе с 2.5 степенями свободы: классической и квантово-механический подходы
Малышев А.И./Чижова Л.А.
Ж. эксперим. и теор. физ., Vol: 137, No: 5 , published: 08 October 2010
Time-dependent density functional theory calculations of the spectroscopy of core electrons
Nicholas A. Besley, Frans A. Asmuruf
Phys. Chem. Chem. Phys., Vol: 12, No: 38 , published: 08 October 2010
Calculation of local spins for correlated wave functions
Mayer I./Matito E.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
A theoretical study on the spectroscopy and the radiative and non-radiative relaxation rate constants of the S01A1—S11A2 vibronic transitions of romaldehyde
Lin Chih-Kai/Li Ming-Chung/Yamaki Masahiro/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Ангармоническая задача без ангармонического потенциала
Грибов Л.А.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Экспоненциально затухающие операторы для гармонического осциллятора, линейно связанного с термостатом
Глебов И.О./Еремин В.В.
Теор. и мат. физ., Vol: 162, No: 2 , published: 15 September 2010
Calculation of One-Electron Multicenter Integrals of Slater Type Orbitals and Coulomb–Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices Using Unsymmetrical One-Range Addition Theorems
I. I. Guseinov, B. A. Mamedov
Bull. Chem. Soc. Jpn., Vol: 83, No: 9 , published: 15 September 2010
Инверсия населенностей на колебательных переходах молекул при нерезонансном оптическом возбуждении
Пархоменко А.И./Шалагин А.М.
Ж. эксперим. и теор. физ., Vol: 138, No: 3 , published: 14 September 2010
Обращение времени для модифицированных осцилляторов
Кордеро-Сото Р./Суслов С.К.
Теор. и мат. физ., Vol: 162, No: 3 , published: 10 September 2010
Об оценках потенциала взаимодействия между двумя атомами
Малышев В.А./Минлос Р.А.
Теор. и мат. физ., Vol: 162, No: 3 , published: 10 September 2010
Оценка снизу спектра двумерного оператора Шредингера с _d-потенциалом на кривой
Лобанов И.С./Лоторейчик В.Ю./Попов И.Ю.
Теор. и мат. физ., Vol: 162, No: 3 , published: 10 September 2010
Переменная действия и частота релятивистского гармонического осциллятора
Баласубраманья М.К.
Теор. и мат. физ., Vol: 162, No: 3 , published: 10 September 2010
Потенциальные энергии квазимолекулы Na{**}+He
Голубков Г.В./Голубков М.Г.
Хим. физ., Vol: 29, No: 3 , published: 07 September 2010
Расчет статистических сумм внутреннего вращения молекул
Стрекалов М.Л.
Хим. физ., Vol: 29, No: 3 , published: 07 September 2010
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
Pitonak Michal, Rezac Jan, Hobza Pavel
Phys. Chem. Chem. Phys., Vol: 12, No: 33 , published: 03 September 2010
The effect of N-ligands on the geometry, bonding, and electronic absorption properties of ruthenium carbonyl chains
Niskanen Mika, Hirva Pipsa, Haukka Matti
Phys. Chem. Chem. Phys., Vol: 12, No: 33 , published: 03 September 2010
Асимптотика дискретного спектра одного модельного оператора, ассоциированного с системой трех частиц на решетке
Расулов Т.Х.
Теор. и мат. физ., Vol: 163, No: 1 , published: 01 September 2010
Steering quantum states toward classical Bohr-like orbits
Dunning F.B./Reinhold C.O./Yoshida S./Burgdorfer J.
Am. J. Phys , Vol: 78, No: 8 , published: 06 August 2010
The equipartition theorem revisited
Mello P.A./Rodriguez R.F.
Am. J. Phys , Vol: 78, No: 8 , published: 06 August 2010
The step-harmanic potential
Rizzi L./Piatella O.F./Cacciaton S.L./Gorini V.
Am. J. Phys , Vol: 78, No: 8 , published: 06 August 2010
Метод расчета уровней энергии нанообъектов с периодической структурой скелета
Грибов Л.А.
Ж. структур. химии, Vol: 51, No: 1 , published: 05 August 2010
Valence bond all the way: from the degenerate H-excahnge to cytochrome P450
Shaik Sason
Phys. Chem. Chem. Phys., Vol: 12, No: 31 , published: 30 July 2010
Уширение давлением сверхтонких компонент вращательных переходов молекулы метилцианида
Черкасов М.Р.
Оптика и спектроскопия, Vol: 109, No: 5 , published: 21 July 2010
Vibration—rotation-tunneling states of the benzene dimer: an ab initio study
van der Avoird Ad/Podeszwa Rafal/Szalewicz Krysztof/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H3+ up to dissociation
Szidarovszky Tamas/Csaszar Attila G./Czako Gabor
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Theoretical rotation—torsion spectra of HSOH
Yachemenev Andrey/Yurcehniko Sergei N./Jensen Per/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Torsional energy levels of nitirc acid in reduced and full dimensionality with ELVIBROT and TNUM
Lauvergnat David/Nauts Andre
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Ring-puckering motion in cyclopentene studied by time-resolved rotational coherence spectroscopy and ab initio calculations
Kunitski Makskim/Knippenberg Stefan/Gelin Maxim/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Analysis of the FASSST rotational spectrum of NCNCS in view of quantum monodromy
Winnwewisser Brenda P./Winnewisser Manfred/Medvedev Ivan R./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Extended Forster theory: a quantitative approach to the determination of inter-chromophore distances in biomacromolecules
Opanasyuk Oleg/Johansson Lennart B.-A.
Phys. Chem. Chem. Phys., Vol: 12, No: 28 , published: 09 July 2010
Electronic energy transfer

Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Quantum coherence and its interplay with protein environments in photosynthetic electronic energy transfer
Ishizaki Akihito/Calohoun Tessa R./Schlau-Cohen Gabriela S./Fleming Graham R.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Excitation energy transfer in donor-bridge-acceptor systems
Albinsson Bo/Martensson Jerker
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Superexchange-mediated electronic energy transfer in a model dyad
Curutchet Carles/Feist Florian A./Van Averbeke Bernard/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Physical origins and models of energy transfer in photosynthetic light-harvesting
Novoderezhkin Vladimir I./van Grondelle Rienk
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study
Voityuk Alexander A.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
On the conveyance of angular momentum in electronic energy transfer
Andrews David L.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Isotopic effect and temperature dependent intramolecular excitation energy transfer in a model donor-acceptor dyad
Singh Jaykrishna/Bittner Eric R.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Theoretical study of the structural and electronic properties of the Fen(C6H6)m, n ≤ 2; m ≤ 2 complexes
Valencia Israel/Castro Miguel
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Study of the interaction between short alkanethiols from ab initio calculations
Solano Canchaya J.G./Wang Y./Alcami M./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Классификация состояний нежестких молекулярных систем с непрерывными аксиальными группами симметрии
Буренин А.В.
Оптика и спектроскопия, Vol: 109, No: 6 , published: 29 June 2010
Properties of harmonium atoms from FCI calculations: calibration and bechmarks for the ground state of the two-electron species
Matito Eduard/Cioslowski Jerzy/Vyboishchikov Sergei F.
Phys. Chem. Chem. Phys., Vol: 12, No: 25 , published: 18 June 2010
Применение комбинационного рассеяния для исследования анизотропии ансамблей молекул
Красильников М.Б./Рождественский О.И./Смолин А.Г./Васютинский О.С.
Оптика и спектроскопия, Vol: 109, No: 4 , published: 15 June 2010
Formulations of the closed-shell interactions in endohedral systems
Cong Wang, Michal Straka and Pekka Pyykkö
Phys. Chem. Chem. Phys., Vol: 12, No: 23 , published: 04 June 2010
CrRb: A molecule with large magnetic and electric dipole moments
Z. Pavlović, H. R. Sadeghpour, R. Côté, and B. O. Roos
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 5 , published: 21 May 2010
Parameter-free calculations of X-ray spectra with FEFF9
Rehr John J., Kas Joshua J., Vila Fernando D. et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 21 , published: 21 May 2010
The chemical roots of the matching polynomial
Chauvin Remi/Lepetit Christine/Fowler Patrick W./Malrieu Jean-Paul
Phys. Chem. Chem. Phys., Vol: 12, No: 20 , published: 14 May 2010
Monte Carlo wave packet approach to dissociative multiple ionization in diatomic molecules
Henriette Astrup Leth, Lars Bojer Madsen, and Klaus Mølmer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 5 , published: 13 May 2010
Dissociative double ionization of H2 and D2: Comparison between experiment and Monte Carlo wave packet calculations
Henriette Astrup Leth, Lars Bojer Madsen, and Klaus Mølmer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 5 , published: 13 May 2010
Application of high level wavefunction methods in quantum mechanics/molecular mehcanics hybrid schemes
Mata Ricardo A.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Multireference perturbation theory can predict a false ground state
Camacho Cristopher/Cimiraglia Renzo/Witek Henryk A.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Results and perspectives of the MO—VB method. Application examplex on the He2 and the LiH—He complexes
Cagnoni Fausto/Raimondi Mario
Phys. Chem. Chem. Phys., Vol: 12, No: 16 , published: 16 April 2010
Применение квантово-механического метода к анализу распределения интенсивностей в спектрах резонансного гиперкомбинационного рассеяния низкосимметричных молекул
Бурова Т.Г./Анашкин А.А.
Оптика и спектроскопия, Vol: 108, No: 4 , published: 01 April 2010
Описание торсионного движения в изотопически несимметричных ионных комплексах ArH2D+ и ArD2H+
Буренин А.В.
Оптика и спектроскопия, Vol: 108, No: 4 , published: 01 April 2010
Расчет коэффициентов столкновительного уширения спектральных линий озона давлением атмосферных газов
Булдырева Ж.В./Мишина Т.П./Лаврентьева Н.Н./Осипова А.С.
Оптика и спектроскопия, Vol: 108, No: 4 , published: 01 April 2010
Typicality in random matrix product states
Silvano Garnerone, Thiago R. de Oliveira, and Paolo Zanardi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 3 , published: 29 March 2010
Carbon and proton shielding tensors in methyl halides
Kantola Anu M./Lantto Perttu/Vaara Juha/Jokisaari Jukka
Phys. Chem. Chem. Phys., Vol: 12, No: 11 , published: 12 March 2010
Theoretical study of electronic structures of [(H2O)3(O-)Mn(μ-oxo)2Mn(OH2)4]q+ (q=2 or 3) with Mn—O bond
Katsuda Masashi/Hishikawa Erika/Mitani Masaki/Yoshioka Yasunori
Phys. Chem. Chem. Phys., Vol: 12, No: 11 , published: 12 March 2010
Finite nuclear mass corrections to electric and magnetic interactions in diatomic molecules
Krzysztof Pachucki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 3 , published: 08 March 2010
Проблема совместимости уравнений состояния и новый метод их термодинамического согласования
Николаев П.Н.
Вестн. МГУ. Сер. 3, Vol: 2010, No: 3 , published: 06 March 2010
Duschinsky mixing between four non-totally symmetric normal coordinates in the S1—S0 vibronic structure of (E)-phenylvinylacetylene: a quantitavie analysis
Christian W. Müller, Josh J. Newby, Ching-Ping Liu, Chirantha P. Rodrigo and Timothy S. Zwier


Phys. Chem. Chem. Phys., Vol: 12, No: 10 , published: 05 March 2010
О значении приближения Борна-Оппенгеймера во внутримолекулярной динамике
Буренин А.В.
Успехи физ. наук, Vol: 180, No: 7 , published: 21 February 2010
Поверхнi потенцiальноi енергii основного та збуджених станiв молекули {11}BH у мультиреференснiй теорii зв'язаних кластерiв
Клiменко Т.О./Iванов В.В./Лях Д.I.
Укр. фiз. ж., Vol: 55, No: 6 , published: 17 February 2010
Фотохимия начала XXI века: смена парадигмы
Барановский В.И.
Ж. общ. химии, Vol: 80, No: 8 , published: 17 February 2010
Стереоэлектронное строение _g-хлорпропилтрихлорастаннана по результатам расчетов ab initio
Фешин В.П./Фешина Е.В.
Ж. общ. химии, Vol: 80, No: 8 , published: 17 February 2010
Possible Minkowskian language in two-level systems
Kim Y.S.
Оптика и спектроскопия, Vol: 108, No: 2 , published: 14 February 2010
Quantum tunneling and reflection of a molecule with a single bound state
Jeremy J. Kavka, Danielle Kerbrat, and Mark R. A. Shegelski
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 2 , published: 09 February 2010
Расчет возбужденных состояний молекул при помощи метода теории функционала плотности с орбитально-зависимым неадиабатическим обменным ядром
Ипатов А.Н.
Ж. эксперим. и теор. физ., Vol: 137, No: 2 , published: 08 February 2010
Optical conversion of conical intersection to avoided crossing
Arasaki Yasuki/Takatsuka Kazuo
Phys. Chem. Chem. Phys., Vol: 12, No: 6 , published: 05 February 2010
Simulating local measurements on a quantum many-body system with stochastic matrix product states
Søren Gammelmark and Klaus Mølmer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 1 , published: 29 January 2010
Entanglement and parametric resonance in driven quantum systems
V. M. Bastidas, J. H. Reina, C. Emary, and T. Brandes
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 1 , published: 21 January 2010
Nonlinear hopping transport in ring systems and open channels
Mario Einax, Martin Körner, Philipp Maass and Abraham Nitzan
Phys. Chem. Chem. Phys., Vol: 12, No: 3 , published: 15 January 2010
Composite system in deformed space with minimal length
C. Quesne and V. M. Tkachuk
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 1 , published: 12 January 2010
A new proof of the analyticity of the electronic density of molecules
Jecko T.
Lett. Math. Phys., Vol: 93, No: 1 , published: 09 January 2010
Reformulating time-dependent density functional thoery with non-orthogonal localized molecular orbitals
Cui Ganglong/Fang Weihai/Yang Weitao
Phys. Chem. Chem. Phys., Vol: 12, No: 2 , published: 08 January 2010
Квантово-механический анализ распределения интенсивностей в спектрах резонансного гиперкомбинационного рассеяния многоатомных молекул
Бурова Т.Г./Анашкин А.А.
Оптика и спектроскопия, Vol: 108, No: 1 , published: 07 January 2010
Инварианты динамики молекулярных колебательных волновых пакетов при фазовой модуляции
Бугаева М.С./Ветчинкин А.С.
Хим. физ., Vol: 28, No: 5 , published: 24 December 2009
Исследование ионизации молекулы водорода электронным ударом в приближении 1СВО с использованием двухцентровых молекулярных функций
Юрова И.Ю., Шевякина Н.К.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 2009, No: 4 , published: 24 December 2009
Использование внутренних декартовых координат для описания молекулярных колебаний
Махиев А.С.
Ж. физ. химии, Vol: 83, No: 3 , published: 22 December 2009
Получение гамильтониана изотопозамещенной молекулы во внутренних декартовых координатах
Махнев А.С.
Ж. физ. химии, Vol: 83, No: 3 , published: 22 December 2009
Test of a general symmetry-derived N -body wave function
Martin Dunn, W. Blake Laing, Derrick Toth, and Deborah K. Watson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 6 , published: 11 December 2009
Generalized reflection time for one-dimensional structures
Cheng Yin and Zhuangqi Cao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 6 , published: 09 December 2009
Structural change in multipartite entanglement sharing: A random matrix approach
G. Gennaro, S. Campbell, M. Paternostro, and G. M. Palma
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 6 , published: 08 December 2009
Задача на собственные значения для пучка операторов и метод штурмовских разложений в квантовой механике
Никитин С.И./Шерстюк А.И.
Оптика и спектроскопия, Vol: 106, No: 4 , published: 07 December 2009
О числе собственных значений двухчастичного дискретного оператора Шредингера
Лакаев С.Н./Халхужаев А.М.
Теор. и мат. физ., Vol: 158, No: 2 , published: 02 December 2009
О теории возмущений для асимметричного ангармонического осциллятора
Полуэктов Ю.М.
Изв. вузов. Физ., Vol: 52, No: 1 , published: 02 December 2009
Charged three-body system with arbitrary masses near conformal invariance
A. Delfino, T. Frederico, and Lauro Tomio
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 30 November 2009
Hamiltonization of nonholonomic systems and the inverse problem of the calculus of variations
Bloch A.M./Fernandez O.E./Mestdag T.
Rep. Math. Phys., Vol: 63, No: 2 , published: 30 November 2009
The essential and discrete spectrum of a model operator associated to a system of three identical quantum particles
Albeverio Sergio/Lakaev Saidakhmat/Djumanova Ramiza Kh.
Rep. Math. Phys., Vol: 63, No: 3 , published: 30 November 2009
Relation between the range of an elementary 3-particle 2-body operator and the convex structure of the set of fermion 3-representable 2-density operators
Grudzinski Hubert
Rep. Math. Phys., Vol: 63, No: 3 , published: 30 November 2009
Group-quantization of nonlinear sigma models: patricle on S{2} revisited
Aldaya V./Calixto M./Guerrero J./Lopez-Ruiz F.F.
Rep. Math. Phys., Vol: 64, No: 1-2 , published: 30 November 2009
Lie-semigroup structures for reachability and control of open quantum systems: Kossakowski-Lindbland generators form Lie wedge to Markovian channels
Dirr G./Helmke U./Kurniawan I./Schulte-Herbr~:uggen T.
Rep. Math. Phys., Vol: 64, No: 1-2 , published: 30 November 2009
On the geometry of the phase spaces of some SO(2, 1) invariant systems
Guerrero J./Lopez-Ruiz F.F./Galixto M./Aldaya V.
Rep. Math. Phys., Vol: 64, No: 1-2 , published: 30 November 2009
Неэмпирические квантово-химические расчеты энергии и структуры изомеров 1,2-ацетилендитиола
Фролов Ю.Л./Ващенко А.В./Малькина А.Г./Трофимов Б.А.
Ж. структур. химии, Vol: 50, No: 2 , published: 26 November 2009
Эффекты столкновительной интерференции линий в спектрах молекул типа симметрического волчка. II. Самоуширение посторонними газами линий вращательных спектров
Черкасов М.Р.
Оптика и спектроскопия, Vol: 106, No: 1 , published: 25 November 2009
Landau-Zener Transitions in a Dissipative Environment: Numerically Exact Results
P. Nalbach and M. Thorwart
Phys. Rev. Lett., Vol: 103, No: 22 , published: 25 November 2009
Sub-Planck-scale structures in the Pöschl-Teller potential and their sensitivity to perturbations
Utpal Roy, Suranjana Ghosh, Prasanta K. Panigrahi, and David Vitali
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 24 November 2009
Index Distribution of Gaussian Random Matrices
Satya N. Majumdar, Céline Nadal, Antonello Scardicchio, and Pierpaolo Vivo
Phys. Rev. Lett., Vol: 103, No: 22 , published: 24 November 2009
Проблема центров масс в задаче о контуре спектральных линий. I. Существование длинных траекторий
Творогов С.Д.
Оптика атмосферы и океана, Vol: 22, No: 5 , published: 20 November 2009
The odd couple: Boltzmann, Planck and the application of statistics to physics (1900-1913)
Badino Massimiliano
Ann. Phys., Vol: 18, No: 2-3 , published: 19 November 2009
Long quantum transition times due to unstable semiclassical dynamics
D. G. Levkov and A. G. Panin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 18 November 2009
Accurate Prediction of Nonadiabatic Transitions through Avoided Crossings
Volker Betz and Benjamin D. Goddard
Phys. Rev. Lett., Vol: 103, No: 21 , published: 17 November 2009
Квантовая динамика наносистем с неэквидистантным спектром
Бендерский В.А./Кац Е.И.
Хим. физ., Vol: 28, No: 3 , published: 16 November 2009
Quantum turbulence cascades in the Gross-Pitaevskii model
Davide Proment, Sergey Nazarenko, and Miguel Onorato
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 12 November 2009
Generalized Liouville time-dependent perturbation theory
Jeremy Moix, Eli Pollak, and Jiushu Shao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 05 November 2009
Local Hartree-exchange and correlation potential defined by local force equations
M. Ruggenthaler and D. Bauer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 05 November 2009
Universal Critical Power for Nonlinear Schrödinger Equations with a Symmetric Double Well Potential
Andrea Sacchetti
Phys. Rev. Lett., Vol: 103, No: 19 , published: 05 November 2009
Dynamics of Enhanced Tracer Diffusion in Suspensions of Swimming Eukaryotic Microorganisms
Kyriacos C. Leptos, Jeffrey S. Guasto, J. P. Gollub, Adriana I. Pesci, and Raymond E. Goldstein
Phys. Rev. Lett., Vol: 103, No: 19 , published: 05 November 2009
Inseparability criteria based on matrices of moments
Adam Miranowicz, Marco Piani, Paweł Horodecki, and Ryszard Horodecki
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 03 November 2009
Non-Markovian dissipative dynamics of two coupled qubits in independent reservoirs: Comparison between exact solutions and master-equation approaches
E. Ferraro, M. Scala, R. Migliore, and A. Napoli
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 4 , published: 27 October 2009
Суммы и плотности колебательных состояний системы с конечным числом уровней
Стрекалов М.Л.
Хим. физ., Vol: 28, No: 2 , published: 22 October 2009
Nonuniform light-matter interaction theory for near-field-induced electron dynamics
Takeshi Iwasa and Katsuyuki Nobusada
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 4 , published: 13 October 2009
Collision-induced absorption by CO2 in the far infrared: Analysis of leading-order moments and interpretation of the experiment
A. P. Kouzov and M. Chrysos
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 4 , published: 08 October 2009
Two-qubit decoherence mechanisms revealed via quantum process tomography
A. G. Kofman and A. N. Korotkov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 4 , published: 05 October 2009
Stretched hydrogen molecule from a constrained-search density-functional perspective
Steven M. Valone and Mel Levy
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 4 , published: 01 October 2009
Absolute frequency measurement of sub-Doppler molecular lines using a 3.4-μm difference-frequency-generation spectrometer and a fiber-based frequency comb
Keisuke Takahata, Takumi Kobayashi, Hiroyuki Sasada, Yoshiaki Nakajima, Hajime Inaba, and Feng-Lei Hong
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 3 , published: 23 September 2009
Many-Body Coherent Destruction of Tunneling
Jiangbin Gong, Luis Morales-Molina, and Peter Hänggi
Phys. Rev. Lett., Vol: 103, No: 13 , published: 23 September 2009
Density functional theory for transition metals and transition metal chemistry
Cramer Chriwtopher J./Truhlar Donald G.
Phys. Chem. Chem. Phys., Vol: 11, No: 46 , published: 21 September 2009
The Jahn–Teller and pseudo-Jahn–Teller effects in the low-lying electronic states of 1,3,5-trifluorobenzene radical cation
Mondal T./Mahapatra S.
Phys. Chem. Chem. Phys., Vol: 11, No: 46 , published: 21 September 2009
Two Electrons on a Hypersphere: A Quasiexactly Solvable Model
Pierre-François Loos and Peter M. W. Gill
Phys. Rev. Lett., Vol: 103, No: 12 , published: 18 September 2009
Stability of multiply charged fullerene anions and cations
Yang Wang, Henning Zettergren, Manuel Alcamí, and Fernando Martín
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 3 , published: 15 September 2009
Semiquantal valence-bond wave packet description of chemical bonding
Ando Koji
Bull. Chem. Soc. Jpn., Vol: 82, No: 8 , published: 15 September 2009
Molecular theory including quantum effects and thermal fluctuations
Shigeta Yasuteru
Bull. Chem. Soc. Jpn., Vol: 82, No: 11 , published: 10 September 2009
Stationary phase and macrovariable. From wave to particle
Fukuda Reijiro
Progr. Theor. Phys. Suppl., Vol: 2009, No: 182 , published: 07 September 2009
Метод сравнения уравнений и обобщенное уравнение Ермакова
Каменьщик А./Лузин М./Вентури Г.
Изв. вузов. Физ., Vol: 52, No: 12 , published: 07 September 2009
Static dipole polarizability of hydrogenlike ions in Debye plasmas
Y. Y. Qi, J. G. Wang, and R. K. Janev
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 3 , published: 02 September 2009
Theoretical calculation of the electronic states with spin-orbit effects of the molecule LiCs
Elkork N./Houalla D./Korek M.
Can. J. Phys., Vol: 87, No: 10 , published: 31 August 2009
Theoretical electronic investigation of the low-lying electronic states of the LuF molecule
Hamade Y./Haher F./Chouelb M./Monteil Y.
Can. J. Phys., Vol: 87, No: 11 , published: 31 August 2009
Observation of PT-Symmetry Breaking in Complex Optical Potentials
A. Guo, G. J. Salamo, D. Duchesne, R. Morandotti, M. Volatier-Ravat, V. Aimez, G. A. Siviloglou, and D. N. Christodoulides
Phys. Rev. Lett., Vol: 103, No: 9 , published: 27 August 2009
Time-Resolved Measurement of Landau-Zener Tunneling in Periodic Potentials
A. Zenesini, H. Lignier, G. Tayebirad, J. Radogostowicz, D. Ciampini, R. Mannella, S. Wimberger, O. Morsch, and E. Arimondo
Phys. Rev. Lett., Vol: 103, No: 9 , published: 26 August 2009
Low-energy electron capture in collisions of C3+ with He
Y. Wu, Y. Y. Qi, J. Yan, J. G. Wang, Y. Li, R. J. Buenker, D. Kato, and P. S. Krstic
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 25 August 2009
Irreducible multiparty correlations can be created by local operations
D. L. Zhou
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 18 August 2009
Partially unbiased entangled bases
A. Kalev, F. C. Khanna, and M. Revzen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 17 August 2009
Расчеты равновесных свойств квантовых систем с кулоновским взаимодействием методом Монте-Карло в расширенном ансамбле
Вознесенский М.А./Воронцов-Вельяминов П.Н./Любарцев А.П.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 2009, No: 2 , published: 16 August 2009
Svetlichny’s approach to detecting genuine multipartite entanglement in arbitrarily-high-dimensional systems by a Bell-type inequality
Dong-Ling Deng, Zi-Sui Zhou, and Jing-Ling Chen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 13 August 2009
Cooperativity of π-stacking and hydrogen bonding interactions and substituent effects on X-ben‖pyrH–F complexes
Ebrahimi Ali/Habibi Mostafa/Neyband Razieh Sadat/Gholipour Ali Reza
Phys. Chem. Chem. Phys., Vol: 11, No: 48 , published: 10 August 2009
Qudrupolar contact fields: theory and applications
Gray C.G./Karl G./Novikov V.A.
Am. J. Phys , Vol: 77, No: 9 , published: 10 August 2009
Sub-Doppler laser spectroscopy on relativistic beams and tests of Lorentz invariance
C. Novotny, G. Huber, S. Karpuk, S. Reinhardt, D. Bing, D. Schwalm, A. Wolf, B. Bernhardt, T. W. Hänsch, R. Holzwarth, G. Saathoff, Th. Udem, W. Nörtershäuser, G. Ewald, C. Geppert, T. Kühl, T. Stöhlker, and G. Gwinner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 06 August 2009
A companion perturbation theory for state-specific multireference coupled cluster methods
Evangelista Francesco A./Simmonett Andrew C./Schaefer Henry F., III/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 23 , published: 05 August 2009
Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives
Ivanov Vladimir V./Lyakh Dmitry I./Adamowicz Ludwik
Phys. Chem. Chem. Phys., Vol: 11, No: 14 , published: 05 August 2009
Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence
Shcherbin Dmitry/Thorvaldsen Andreas J./Ruud Kenneth/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 5 , published: 05 August 2009
Photophysics of phenaloneone: quantum-mechanical investigation of singlet-triplet intersystem crossing
Daza Martha C./Doerr Markus/Slazmann Susanne/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 11 , published: 05 August 2009
Enhancement of IR and VCD intensities due to charge transfer
Nicu Valentin Paul/Autschbach Jochen/Baerends Evert Jan
Phys. Chem. Chem. Phys., Vol: 11, No: 10 , published: 05 August 2009
Quantum tunneling dynamics using entangled trajectories: general potenitals
Wang Ashu/Zheng Yujun/Martens Craig C./Ren Weiyi
Phys. Chem. Chem. Phys., Vol: 11, No: 10 , published: 05 August 2009
Interaction of CHX3 (X = F, Cl, Br) with HNO induces remarkable blue shifts of both C–H and N–H bonds
Trung Nguyen Tien/Hue Tran Thanh/Nguyen Minh Tho
Phys. Chem. Chem. Phys., Vol: 11, No: 6 , published: 05 August 2009
Wave packets in discrete quantum phase space
Jang Young Bang and Micheal S. Berger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 04 August 2009
Decoherence without classicality in the resonant quantum kicked rotor
A. Romanelli
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 03 August 2009
Non-Markovian dynamics for a free quantum particle subject to spontaneous collapse in space: General solution and main properties
Angelo Bassi and Luca Ferialdi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 31 July 2009
Quantum de Finetti theorem in phase-space representation
Anthony Leverrier and Nicolas J. Cerf
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 28 July 2009
Detection of parity violation in chiral molecules by external tuning of electroweak optical activity
Pedro Bargueño, Isabel Gonzalo, and Ricardo Pérez de Tudela
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 23 July 2009
Weak values and the quantum phase space
A. C. Lobo and C. A. Ribeiro
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 23 July 2009
Shell-model Monte Carlo simulations of the BCS-BEC crossover in few-fermion systems
N. T. Zinner, K. Mølmer, C. Özen, D. J. Dean, and K. Langanke
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 23 July 2009
Scattering and bound-state solutions to the wave equation for one electron in the presence of a physical dipole
G. A. Gallup
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 22 July 2009
Quantum dynamics of a plane pendulum
Monika Leibscher and Burkhard Schmidt
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 17 July 2009
Time-independent (static) density-functional theories for pure excited states: Extensions and unification
Paul W. Ayers and Mel Levy
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 16 July 2009
Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics
Yair Kurzweil and Martin Head-Gordon
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 16 July 2009
Observation of Saturation of Fidelity Decay with an Atom Interferometer
Saijun Wu, Alexey Tonyushkin, and Mara G. Prentiss
Phys. Rev. Lett., Vol: 103, No: 3 , published: 16 July 2009
General conditions for quantum adiabatic evolution
Daniel Comparat
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 15 July 2009
Enhanced observability of quantum postexponential decay using distant detectors
E. Torrontegui, J. G. Muga, J. Martorell, and D. W. L. Sprung
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 10 July 2009
Rescattering and vibrations in homonuclear diatomic molecules in a strong electromagnetic field
Giuseppe Castiglia, Pietro Paolo Corso, Emilio Fiordilino, Franco Persico
Phys. Lett. A, Vol: 373, No: 30 , published: 06 July 2009
Equation of motion for the process matrix: Hamiltonian identification and dynamical control of open quantum systems
M. Mohseni and A. T. Rezakhani
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 01 July 2009
Genralization of the continuous symmetry measure: the symmetry of vectors, matrices, operators and functions
Dryzun Chaim/Avnir David
Phys. Chem. Chem. Phys., Vol: 11, No: 42 , published: 09 June 2009
Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
Janesko Benjamin G./Scuseria Gustavo E.
Phys. Chem. Chem. Phys., Vol: 11, No: 42 , published: 09 June 2009
Статистическая модель мерцающей флуоресценции
Учайкин В.В./Сибатов Р.Т.
Ж. эксперим. и теор. физ., Vol: 136, No: 4 , published: 09 June 2009
Коллективные электронно-возбужденные состояния однородной цепочки атомов
Голубков Г.В./Иванов Г.К.
Хим. физ., Vol: 28, No: 10 , published: 09 June 2009
Time-dependent depolarization of aligned HD molecules
Barlett Nate C.-M./Miller Daniel J./Zarc Richard N./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 1 , published: 09 June 2009
Two-photon excited fluorescence depolarisation and electronic energy migration within donor—donor pairs
Opanasyuk Oleg/Ryderfors Linus/Mukhtar Emad/Johansson Lennart B.-A.
Phys. Chem. Chem. Phys., Vol: 11, No: 33 , published: 09 June 2009
A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity
Patricio González-Navarrete, Pedro B. Coto, Victor Polo and Juan Andrés
Phys. Chem. Chem. Phys., Vol: 11, No: 33 , published: 09 June 2009
Aromaticity of neutral and doubly chraged polyacenes
Ishida Toshimasa/Aihara Jun-ichi
Phys. Chem. Chem. Phys., Vol: 11, No: 33 , published: 09 June 2009
Spectral Singularities of Complex Scattering Potentials and Infinite Reflection and Transmission Coefficients at Real Energies
Ali Mostafazadeh
Phys. Rev. Lett., Vol: 102, No: 22 , published: 05 June 2009
Fundamental vibrational transitions of the 3He 4He+ and 7LiH+ ions calculated without assuming the Born-Oppenheimer approximation and with including leading relativistic corrections
Monica Stanke, Sergiy Bubin, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 6 , published: 02 June 2009
Creation and localization of entanglement in a simple configuration of coupled harmonic oscillators
J. F. Leandro and F. L. Semião
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 26 May 2009
Adiabatic theorems for linear and nonlinear Hamiltonians
V. I. Yukalov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 22 May 2009
Об определении внутримолекулярных движений
Буренин А.В.
Оптика и спектроскопия, Vol: 107, No: 5 , published: 21 May 2009
Comment on "Quantum mechanical versus semiclassical tunneling and decay times" by Mar R. A. Shegelski, Jeremy Kavka, and Jeff Hnybida _(Am. J. Phys. 75(6), 504-508 (2007)_)
Intemann Robert L.
Am. J. Phys , Vol: 77, No: 11 , published: 20 May 2009
Multiscale modeling of emergent materials: biological and soft matter
Murtola Teemu/Bunker Alex/Vattulainen Ilpo/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Screened hybrid density functionals for solid-state shemistry and physics
Janesko Benjamin G./Henderson Thomas M./Scuseria Gustavo E.
Phys. Chem. Chem. Phys., Vol: 11, No: 3 , published: 19 May 2009
The role of exchange in systematic DFT errors for some organic reactions
Brittain David R.B./Lin Ching Yeh/Gilbert Andrew T.B./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 8 , published: 19 May 2009
Which density functional should be used to study activnyl complexes?
Austin Jonathan P./Burton Neil A./Hillier Ian/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 8 , published: 19 May 2009
In search for an optimal methodology to calculate the valence electron affinities of temporary anions
Puiatti Marcelo/Vera D. Mariano/Pierini Adriana B.
Phys. Chem. Chem. Phys., Vol: 11, No: 40 , published: 17 May 2009
Resolutions of the Coulomb operator Part III. Reduced-rank Schrödinger equations
Limpanaparb Taweetham/Gill Peter M.W.
Phys. Chem. Chem. Phys., Vol: 11, No: 40 , published: 17 May 2009
Эффекты столкновительной интерференции линий в спектрах молекул типа симметрического волчка. III. Уширение вращательных переходов со сверхтонкой структурой
Черкасов М.Р.
Оптика и спектроскопия, Vol: 107, No: 4 , published: 17 May 2009
Gauge invariance of phenomenological models of the interaction of quantum dissipative systems with electromagnetic fields
M. D. Tokman
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 15 May 2009
Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach
Gao Ting/Shi Li-Li/Li Hai-Bin/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 25 , published: 14 May 2009
Modelling energy level alignment at organic interfaces and density functional theory
Flores F./Ortega J./Vazquez H.
Phys. Chem. Chem. Phys., Vol: 11, No: 39 , published: 14 May 2009
Generating functions and sum rules for quantum oscillator
V.S. Popov, M.A. Trusov
Phys. Lett. A, Vol: 373, No: 22 , published: 11 May 2009
Loss of spin entanglement for accelerated electrons in electric and magnetic fields
Jason Doukas and Lloyd C. L. Hollenberg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 11 May 2009
Extension of density functional theory to nuclear orbital plus molecular orbital theory. Self-consistent field calculations with the Colle-Salvetti electron-nucleus correlation functional
Imamura Yutaka/Tsukamoto Yasuhiro/Kiryu Hiroyoshi/Nakai Hiromi
Bull. Chem. Soc. Jpn., Vol: 82, No: 9 , published: 07 May 2009
Multichannel coherence in strong-field ionization
Nina Rohringer and Robin Santra
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 06 May 2009
Uncontrollable quantum systems: A classification scheme based on Lie subalgebras
Thomas Polack, Haim Suchowski, and David J. Tannor
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 06 May 2009
Ultra-Long-Range Rydberg Trimers with a Repulsive Two-Body Interaction
Ivan C. H. Liu, Jovica Stanojevic, and Jan M. Rost
Phys. Rev. Lett., Vol: 102, No: 17 , published: 29 April 2009
Improved analytical approximation to arbitrary l-state solutions of the Schr~:odinger equation for the hyperbolical potentials
Ikhdair Sameer M./Sever Ramazan
Ann. Phys., Vol: 18, No: 10-11 , published: 23 April 2009
Stochastic wave-function unraveling of the generalized Lindblad master equation
Mervlyn Moodley and Francesco Petruccione
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 4 , published: 22 April 2009
Динамика молекулярных систем в поле ультракоротких лазерных импульсов и интерференционные эффекты, возникающие в процессе перерассеяния
Буренков И.А./Волкова Е.А./Попов А.М./Тихонова О.В.
Ж. эксперим. и теор. физ., Vol: 136, No: 1 , published: 09 April 2009
Direct "delay" reductions of the Toda Hierarchy
Joshi Nalini/Spicer Paul E.
J. Phys. Soc. Jpn., Vol: 78, No: 9 , published: 05 April 2009
Particle in a box with d _d-function potential: strong and weak coupling limits
Joglekar Yogesh N.
Am. J. Phys , Vol: 77, No: 8 , published: 26 March 2009
Approaches to derivation of quantum kinetic equations
Gerasimenko V.I.
Укр. фiз. ж., Vol: 54, No: 8-9 , published: 26 March 2009
Spectra of Gaudin quantum integrable models and a distribution of zeros of polynomials
Belokolos E.D.
Укр. фiз. ж., Vol: 54, No: 8-9 , published: 26 March 2009
Stability thresholds of quantum systems of three charged particles
Simenog I.V./Bidasyuk Y.M./Kuzmenko M.V./Khryapa V.M.
Укр. фiз. ж., Vol: 54, No: 8-9 , published: 26 March 2009
Nuclear Interference in the Coulomb Explosion of H<sub>2</sub><sup>+</sup> in Short vuv Laser Fields
Morten Førre, Samira Barmaki, and Henri Bachau
Phys. Rev. Lett., Vol: 102, No: 12 , published: 25 March 2009
General local and rectilinear vibrational coordinates consistent with Eckart's conditions
Iván Scivetti, Jorge Kohanoff, and Nikitas I. Gidopoulos
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 24 March 2009
Построение многоэлектронного базиса для моттовских диэлектриков с учетом сильных электронных корреляций, спин-орбитального взаимодействия и ковалентности
Орлов Ю.С./Овчинников С.Г.
Ж. эксперим. и теор. физ., Vol: 136, No: 2 , published: 19 March 2009
О применении метода конечных разностей при расчете колебательно-вращательных энергий
Овсянников Р.И./Йенсен П./Третьяков М.Ю./Юрченко С.Н.
Оптика и спектроскопия, Vol: 107, No: 2 , published: 19 March 2009
Описание торсионного движения в ионных комплексах ArH[3]{+} и ArD[3]{+}
Буренин А.В.
Оптика и спектроскопия, Vol: 107, No: 2 , published: 19 March 2009
Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections
Monika Stanke, Sergiy Bubin, Marcin Molski, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 16 March 2009
Общий метод моделирования молекулярных процессов при наличии сложных взаимодействий между комбинирующими подсистемами
Грибов Л.А./Баранов В.И.
Ж. структур. химии, Vol: 50, No: 1 , published: 14 March 2009
Quenches in quantum many-body systems: One-dimensional Bose-Hubbard model reexamined
Guillaume Roux
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 26 February 2009
Complete transfer of populations from a single state to a preselected superposition of states using piecewise adiabatic passage: Theory
Evgeny A. Shapiro, Valery Milner, and Moshe Shapiro
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 26 February 2009
Ultracold atomic gases in non-Abelian gauge potentials: The case of constant Wilson loop
N. Goldman, A. Kubasiak, P. Gaspard, and M. Lewenstein
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 26 February 2009
Feedback control on geometric phase in dissipative two-level systems
H. Y. Sun, P. L. Shu, C. Li, and X. X. Yi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 25 February 2009
Recovery of Free Energy Branches in Single Molecule Experiments
Ivan Junier, Alessandro Mossa, Maria Manosas, and Felix Ritort
Phys. Rev. Lett., Vol: 102, No: 7 , published: 19 February 2009
Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems
N. Helbig, N. N. Lathiotakis, and E. K. U. Gross
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 06 February 2009
Mott-insulator shells in the three-dimensional Bose-Hubbard model with harmonic confinement
Makoto Yamashita and Michael W. Jack
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 06 February 2009
Parameter estimation with cluster states
Matthias Rosenkranz and Dieter Jaksch
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 04 February 2009
Many-body theory for systems with particle conversion: Extending the multiconfigurational time-dependent Hartree method
Ofir E. Alon, Alexej I. Streltsov, and Lorenz S. Cederbaum
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 04 February 2009
Квантово-топологический анализ нековалентных взаимодействий во вторичных структурах полиаланина
Венер М.В./Егорова А.Н./Фомин Д.П./Цирельсон В.Г.
Хим. физ., Vol: 28, No: 8 , published: 04 February 2009
Математическое моделирование внутримолекулярного фотопереноса протона
Морозов В.А.
Хим. физ., Vol: 28, No: 9 , published: 04 February 2009
Grid-based methods for diatomic quantum scattering problems: A finite-element discrete-variable representation in prolate spheroidal coordinates
Liang Tao, C. W. McCurdy, and T. N. Rescigno
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 30 January 2009
Проблема квантовой фазы для систем гармонического осциллятора и зависящего от времени осциллятора
Джианфреда М./Ландольфи Дж./Парис М.Дж.А.
Теор. и мат. физ., Vol: 160, No: 1 , published: 29 January 2009
О функции распределения Вигнера для релятивистского линейного осциллятора во внешнем поле
Нагиев Ш.М./Кулиева Г.Г.
Trans. Nat. Acad. of Sci. of Azerb. Ser. Phys.-Techn. and Math. Sci., Vol: 29, No: 2 , published: 25 January 2009
Determination of atomic scattering lengths from measurements of molecular binding energies near Feshbach resonances
A. D. Lange, K. Pilch, A. Prantner, F. Ferlaino, B. Engeser, H.-C. Nägerl, R. Grimm, and C. Chin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 23 January 2009
The many-body problem with an energy-dependent confining potential
R.J. Lombard, J. Mareš
Phys. Lett. A, Vol: 373, No: 4 , published: 19 January 2009
Diverse, successful, and fascinating relativistic many-body perturbation theory
Savukov I.
Can. J. Phys., Vol: 87, No: 1 , published: 16 January 2009
Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations
Roberto Rivelino, Thaciana Malaspina, and Eudes E. Fileti
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 13 January 2009
A singular position-dependent mass particle in an infinite potential well
Omar Mustafa, S. Habib Mazharimousavi
Phys. Lett. A, Vol: 373, No: 3 , published: 12 January 2009
Prospects for application of ultracold Sr2 molecules in precision measurements
S. Kotochigova, T. Zelevinsky, and Jun Ye
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 08 January 2009
Theoretical study of low-lying electronic terms and transition moments for HfF+ for the electron electric-dipole-moment search
A. N. Petrov, N. S. Mosyagin, and A. V. Titov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 08 January 2009
Coupled nuclear and electronic ground-state motion from variational reduced-density-matrix theory with applications to molecules with floppy or resonant hydrogens
Eugene Kamarchik and David A. Mazziotti
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 07 January 2009
Density gradients for the exchange energy of electrons in two dimensions
Stefano Pittalis, Esa Räsänen, José G. Vilhena, and Miguel A. L. Marques
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 07 January 2009
Relativistic corrections of malpha6(m/M) order to the hyperfine structure of the H2+ molecular ion
Vladimir I. Korobov, L. Hilico, and J.-Ph. Karr
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 06 January 2009
Hyperfine energy levels of alkali-metal dimers: Ground-state homonuclear molecules in magnetic fields
J. Aldegunde and Jeremy M. Hutson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 06 January 2009
Combined R-matrix eigenstate basis set and finite-difference propagation method for the time-dependent Schrödinger equation: The one-electron case
L. A. A. Nikolopoulos, J. S. Parker, and K. T. Taylor
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 6 , published: 22 December 2008
Быстродействующий метод массовых полуэмпирических расчетов докинг-комплексов
Аникин Н.А./Андреев А.М./Кузьминский М.Б./Мендкович А.С.
Изв. РАН. Сер. хим., Vol: 2008, No: 9 , published: 11 December 2008
Anomalous decay of an unstable state coupled with singular continuous states. Weak-coupling limit
Fujiyoshi Masato/Tasaki Shuichi
Progr. Theor. Phys., Vol: 119, No: 6 , published: 08 December 2008
Расчеты электронной структуры молекулы UF[6] и кристалла UO[2] с релятивстским псевдопотенциалом
Эварестов Р.А./Панин А.И./Бандура А.В.
Ж. общ. химии, Vol: 78, No: 10 , published: 04 December 2008
Аналитическое решение обратной спектроскопической задачи: определение электронных моментов колебательных переходов двухатомных молекул по их вероятностям
Каслин В.М./Тугов И.И.
Кpатк. сообщ. по физ. ФИAН, Vol: 2008, No: 7 , published: 27 November 2008
Комплексный подход к исследованию фотоники молекул
Артюхов В.Я./Копылова Т.Н./Самсонова Л.Г./и др.
Изв. вузов. Физ., Vol: 51, No: 10 , published: 27 November 2008
Резонансное неупругое рассеяние рентгеновского фотона линейной молекулой
Надолинский А.М./Явна В.А./Хоперский А.Н./Каспржицкий А.С.
Оптика и спектроскопия, Vol: 105, No: 6 , published: 26 November 2008
Описание молекулярного эффекта Штарка методами симметрии
Буренин А.В.
Оптика и спектроскопия, Vol: 105, No: 6 , published: 26 November 2008
Теоретическое исследование структурных и энергетических параметров ван-дер-ваальсова комплекса катиона Li{+} с молекулой N[2]
Буланин К.М./Булычев В.П./Рязанцев М.Н.
Оптика и спектроскопия, Vol: 105, No: 6 , published: 26 November 2008
Эффекты столкновительной интерференции линий в спектрах молекул типа симметрического волчка. I. Теория релаксационных параметров формы спектра в ударном приближении
Черкасов М.Р.
Оптика и спектроскопия, Vol: 105, No: 6 , published: 26 November 2008
Long-time behaviour of an initially localized quantum state
Shegelski Mark R.A./Hnybida Jeff
Can. J. Phys., Vol: 86, No: 11 , published: 02 November 2008
Метод самосогласованного поля в приближении Хартри двухэлектронных систем для различных электронных конфигураций
Саркисов П.Д./Байков Ю.А./Мешалкин В.П.
Докл. РАН, Vol: 423, No: 3 , published: 30 October 2008
Theoretical study with spin-ortib effects and electronic transition moment calculation of the ion NaCs
Korek M./Badreddine K.Allouche A.R.
Can. J. Phys., Vol: 86, No: 8 , published: 28 October 2008
Исследование абсорбционных характеристик молекулярного кислорода в системе Шумана_-Рунге при высоких температурах. I. Расчеты спектров поглощения
Быкова Н.Г./Кузнецова Л.А.
Оптика и спектроскопия, Vol: 105, No: 5 , published: 23 October 2008
Использование квантово-химических расчетов для определения групповых вкладов в термодинамические свойства фосфорорганических соединений
Дорофеева О.В./Рыжова О.Н./Моисеева Н.Ф.
Ж. физ. химии, Vol: 82, No: 6 , published: 23 October 2008
Нелокальность взаимодействия и квантовый парадокс Зенона
Гайнутдинов Р.Х./Мутыгуллина А.А.
Изв. РАН. Сер. физ., Vol: 72, No: 5 , published: 19 October 2008
Томографическое представление квантовой механики и статистической физики
Манько О.В.
Изв. РАН. Сер. физ., Vol: 72, No: 5 , published: 19 October 2008
Влияние взаимодействий возбужденных колебаний на молекулярные параметры
Гавва С.П.
Изв. вузов. Физ., Vol: 51, No: 3 , published: 15 October 2008
Строение регулярных решений уравнений Шредингера и Фаддеева в пределе линейной конфигурации трех частиц
Пупышев В.В.
Теор. и мат. физ., Vol: 155, No: 3 , published: 15 October 2008
Об интегралах движения для точно решаемой модели вазимодействующих фермионов
Иноземцев В.И./Иноземцева Н.Г./Садовников Б.И.
Вестн. МГУ. Сер. 3, Vol: 2008, No: 2 , published: 15 October 2008
Tunneling of a diatomic molecule with many bound states
Jeff Hnybida and Mark R. A. Shegelski
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 30 September 2008
Eigenspectral analysis of pendant vertex- and pendant edge-weighted graphs of linear chains, cycles, and stars
Mandal B.
Bull. Chem. Soc. Jpn., Vol: 81, No: 8 , published: 30 September 2008
Dynamical Casimir effect for a massless scalar field between two concentric spherical shells
F. Pascoal, L. C. Céleri, S. S. Mizrahi, and M. H. Y. Moussa
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 25 September 2008
Effect of the geometric phase on the possible measurement of the electron's electric dipole moment using molecules confined by a Stark gravitational trap
Milinda Rupasinghe and N. E. Shafer-Ray
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 24 September 2008
Theoretical optimization and prediction in the experimental search space for vibrational quantum processes
C. Gollub and R. de Vivie-Riedle
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 22 September 2008
Fully relativistic density-functional-theory calculations of the electronic structures of MO4 (M=Ru, Os, and element 108, Hs) and prediction of physisorption
V. Pershina, J. Anton, and T. Jacob
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 18 September 2008
Regularities in the behavior of dipole moment functions of diatomic molecules at very small internuclear separations
M. A. Buldakov, E. V. Koryukina, V. N. Cherepanov, and Yu. N. Kalugina
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 12 September 2008
Thermionic electron emission from SF6
Lars H. Andersen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 09 September 2008
Quantum tunneling and the resonant states
A. Rokhlenko
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 29 August 2008
Интерпретация электронных спектров Fe- и Co-порфиринов на основе квантово-химических расчетов методом функционала плотности
Маслов В.Г.
Оптика и спектроскопия, Vol: 105, No: 2 , published: 23 August 2008
Симметрия молекулы во внешнем поле
Буренин А.В.
Оптика и спектроскопия, Vol: 105, No: 2 , published: 23 August 2008
Численное моделирование внутримолекулярной динамики при двухполосной флуоресценции
Морозов В.А.
Оптика и спектроскопия, Vol: 105, No: 2 , published: 23 August 2008
Влияние формы неплоских колебательных мод на вибронно-индуцированную спин-орбитальную связь ππ*-состояний в безызлучательных интеркомбинационных переходах
Гастилович Е.А./Королькова Н.В./Серов С.А./и др.
Оптика и спектроскопия, Vol: 105, No: 2 , published: 23 August 2008
Formation of deeply bound molecules via chainwise adiabatic passage
Elena Kuznetsova, Philippe Pellegrini, Robin Côté, M. D. Lukin, and S. F. Yelin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 05 August 2008
Multicomponent density-functional theory for electrons and nuclei
Thomas Kreibich, Robert van Leeuwen, and E. K. U. Gross
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 01 August 2008
Erratum: Quantum limits to center-of-mass measurements [Phys. Rev. A 75, 033617 (2007)]
Timothy Vaughan, Peter Drummond, and Gerd Leuchs
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 31 July 2008
State-independent control theory for weakly dissipative quantum systems
M. Wenin and W. Pötz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 29 July 2008
SeOClI: A promising candidate for the detection of parity violation in chiral molecules
D. Figgen and P. Schwerdtfeger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 25 July 2008
Analysis of averaged multichannel delay times
N. G. Kelkar and M. Nowakowski
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 23 July 2008
Measuring the size of a quantum superposition of many-body states
Florian Marquardt, Benjamin Abel, and Jan von Delft
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 18 July 2008
Tunneling dynamics of a few bosons in a double well
Sascha Zöllner, Hans-Dieter Meyer, and Peter Schmelcher
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 18 July 2008
Wave function and external potential from constrained search in density-functional theory
Ji Luo
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 16 July 2008
Comment on “Critique of the foundations of time-dependent density-functional theory”
A. Holas, M. Cinal, and N. H. March
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 15 July 2008
Potassium ground-state scattering parameters and Born-Oppenheimer potentials from molecular spectroscopy
Stephan Falke, Horst Knöckel, Jan Friebe, Matthias Riedmann, Eberhard Tiemann, and Christian Lisdat
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 11 July 2008
Resolving controversy about the correlation potential of density-functional theory far outside a finite system
A. Holas
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 08 July 2008
Experimental generation of four-mode continuous-variable cluster states
Mitsuyoshi Yukawa, Ryuji Ukai, Peter van Loock, and Akira Furusawa
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 01 July 2008
Predicting C-H/π interactions with nonlocal density functional theory
Hooper Joe/Cooper Valentino R./Thonhauser Timo/et al.
ChemPhysChem., Vol: 9, No: 6 , published: 19 June 2008
Сравнительное изучение возможностей полноэлектронного базисного набора и псевдопотенциала для атома иода в квантово-химических расчетах иодсодержащих соединений методом функционала плотности
Юрьева А.Г./Полещук О.Х./Филимонов В.Д.
Ж. структур. химии, Vol: 49, No: 3 , published: 19 June 2008
Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
Korona Tatiana
Phys. Chem. Chem. Phys., Vol: 10, No: 43 , published: 09 June 2008
A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian
Sardar Subhankar/Paul Amit Kumar/Mondal Padmabati/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 42 , published: 09 June 2008
A one-electron approximation to dimain-averaged Fermi hole analysis
Cooper David L./Ponee Robert
Phys. Chem. Chem. Phys., Vol: 10, No: 9 , published: 09 June 2008
The Gaussian Generalized Born model: application to small molecules
Grant J.A.\Pickup B.T.\Sykes M.J.\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 35 , published: 28 May 2008
Алгоритм вычисления уровней энергии молекул типа ABC[3] и AB[4] из поверхности потенциальной энергии
Никитин А.В.
Оптика атмосферы и океана, Vol: 20, No: 9 , published: 27 May 2008
Моделирование резонансных функций в теории столкновительного уширения спектральных линий
Стариков В.И.\Лаврентьева Н.Н.
Оптика атмосферы и океана, Vol: 20, No: 9 , published: 27 May 2008
A subtlety of the Schr~:odinger picture dynamics
Garbaczewski Piotr
Rep. Math. Phys., Vol: 56, No: 1 , published: 22 May 2008
Differential geometry of density states
Man'ko V.I.\Marmo G.\Zaccaria F.\Sudarshan E.C.G.
Rep. Math. Phys., Vol: 55, No: 3 , published: 22 May 2008
Large curvature tunnelling on the reaction path
Luckhaus David
Phys. Chem. Chem. Phys., Vol: 10, No: 41 , published: 20 May 2008
Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]
Tew David P./Lopper Wim/Neiss Christian/H~:attig Christof
Phys. Chem. Chem. Phys., Vol: 10, No: 41 , published: 20 May 2008
Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
Blumberger Jochen
Phys. Chem. Chem. Phys., Vol: 10, No: 37 , published: 20 May 2008
Two-particle density amtrix cumulant of coupled cluster theory
Korona Tatiana
Phys. Chem. Chem. Phys., Vol: 10, No: 37 , published: 20 May 2008
A ground-state-directed optimization scheme for the Kohn-Sham energy
Host Stinne/Jansik Branislav/Olsen Jeppe/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 35 , published: 20 May 2008
Covalent bond orders revisited: the open-shell case
Alcoba Diego R./Bochicchio Roberto C./Lain Luis/Torre Alicia
Phys. Chem. Chem. Phys., Vol: 10, No: 33 , published: 20 May 2008
Local density corrected three-body distribution functions for probing local structure reorganization in liquids
Bhattacharjee Anirban/Hofer Thomas S./Rode Bernd M.
Phys. Chem. Chem. Phys., Vol: 10, No: 44 , published: 19 May 2008
A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics
Xu Ye/Getman Rachel B./Shelton William A./Schneider William F.
Phys. Chem. Chem. Phys., Vol: 10, No: 39 , published: 19 May 2008
Анализ спектра двухфотонного поглощения бензонитрила на основе прямого квантово-механического расчета распределения интенсивности
Бурова Т.Г.\Анашкин А.А.
Оптика и спектроскопия, Vol: 103, No: 5 , published: 15 May 2008
Probing the effects of heterogeneity on delocalized π···π interaction energies
Bates Desiree M./Anderson Julie A./Oloyede Ponmile/Tschumper Gregory S.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Implementation of the CCSD(T)-F12 method using cusp conditions
Bokhan Denis/Ten-no Seiichiro/Noga Jozef
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
Stefan Grimme, Christian Mück-Lichtenfeld and Jens Antony
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory
Doser Bernd/Lambrecht Daniel S./Ochsenfeld Christian
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations
Russ Nicholas J./Crawford T. Daniel
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes
Goll Erich/Leininger Thierry/Manby Frederick R./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Equations of explicity-correlated coupled-cluster methods
Shiozaki Toru/Kamiya Muneaki/Hirata So/Valeev Edward F.
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Second-order Moller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory
Dahle Pal/Helgaker Trygve/Jonsson Dan/Taylor Peter R.
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanls and analysis of errors and basis-set requirements
Sebastian Höfener, Florian A. Bischoff, Andreas Glöß and Wim Klopper
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Accurate calculations of intermolecular interaction energies using explicity correlated wave functions
Marchetti Oliver/Werner Hans-Joachim
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Variational formulation of perturbative explicity-correlated coupled-cluster methods
Torheyden Martin/Valeev Edward F.
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Resolution of the identity atomic orbital Laplace transformed second order Moller-Plesset theory for nonconducting periodic systems
Izmaylov Artur F./Scuseria Gustavo E.
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
On the use of the Laplace transform in local correlation methods
Danylo Kats, Denis Usvyat and Martin Schütz
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Density matrix renormalisation group Lagrangians
Chan Garnet Kin-Lic
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
The principle-quantum-number (and the radial-quantum-number) expansion of the correlation energy of two-electron atoms
Kutzelningg Werner
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Проблема самосогласованного описания равновесного распределения частиц в трех агрегатных состояниях
Товбин Ю.К.
Ж. физ. химии, Vol: 80, No: 10 , published: 12 May 2008
Effect of Coriolis coupling in chemical reaction dynamics
Chu Tian-Shu/Han Ke-Li
Phys. Chem. Chem. Phys., Vol: 10, No: 18 , published: 11 May 2008
Интерференция резонансных состояний модельных одномерных систем
Адамсон С.О./Дементьев А.И.
Ж. физ. химии, Vol: 82, No: 5 , published: 09 May 2008
Спин-колебательные взаимодействия в геминальных радикальных парах. Эффективный спиновый гамильтониан с учетом ангармонизма
Кубарев С.И./Шигаев А.С./Кубарева И.С./и др.
Хим. физ., Vol: 27, No: 5 , published: 09 May 2008
Постулат Хэммонда: количественная интерпретация
Денисов Е.Т.
Хим. физ., Vol: 27, No: 5 , published: 09 May 2008
Jahn-Teller effect in the Nb planar atomic sheet
Chen Lu-Zhuo\Wang Xiao-Chun\Wen Yu-Hua\Zhu Zi-Zhong
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
Субпуассоновская статистика фотонов флуоресценции одиночной молекулы
Осадько И.С.
Оптика и спектроскопия, Vol: 103, No: 2 , published: 04 May 2008
Квантовохимическое DFT-исследование 2,2'-би-1,10-фенантролина и его восстановленной формы _- потенциального лиганда новых тетраазахромоформных комплексов
Панина Н.С./Демидов В.Н./Симанова С.А.
Ж. общ. химии, Vol: 78, No: 5 , published: 02 May 2008
Вычисление собственных значений дискретного спектра уравнения Шредингера для произвольных одномерных, финитных, четных потенциальных ям
Собко А.А.
Докл. РАН, Vol: 414, No: 4 , published: 25 April 2008
Электрооптика молекул. ~I~I
Казаков К.В.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
Влияние тяжелого атома на безызлучательный интеркомбинационный переход между возбужденными электронными состояниями _p_p{+}-типа
Гастилович Е.А./Королькова Н.В./Клименко В.Г./Нурмухаметов Р.Н.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
Внутренняя динамика димеров (H[2]O)[2] и (D[2]O)[2]. ~I~I. Эффективные операторы физических величин при учете инверсионного и обменного движений
Буренин А.В.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
Внутренняя динамика димеров (H[2]O)[2] и (D[2]O)[2]. ~I~I~I. Описание с учетом инверсионного, обменного и бифуркационного движений
Буренин А.В.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
Вычисление коэффициентов самоуширения линий поглощения водяного пара в модели реальных траекторий
Стариков В.И.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
The asymptotic iteration method for the angular spheroidal eigenvalues with arbitrary complex size parameter c
Barakat T.\Abodayeh K.\Abdallah B.\Al-Dossary O.M.
Can. J. Phys., Vol: 84, No: 2 , published: 22 April 2008
Long-time deviations from exponential decay for inverse-square potentials
J. Martorell, J. G. Muga, and D. W. L. Sprung
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 4 , published: 22 April 2008
Can the DFT-D method descirbe the full range of noncovalent interactions found in large biomolecules?
Morgado Claudio\Vincent Mark A.\Hillier Ian H.\Shan Xiao
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
Влияние диссипации на колебательную динамику в системе двух взаимодействующих электронных состояний
Глебов И.О./Еремин В.В.
Ж. физ. химии, Vol: 82, No: 4 , published: 19 April 2008
Ангармонические силовые поля и теория возмущений в интерпретации колебательных спектров многоатомных молекул
Краснощеков С.В./Степанов Н.Ф.
Ж. физ. химии, Vol: 82, No: 4 , published: 19 April 2008
Engineering many-body quantum dynamics by disorder
Pierfrancesco Buonsante and Sandro Wimberger
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 4 , published: 15 April 2008
Собственные векторы _t{(2)}(t[q])-модели Бакстера_-Бажанова_-Строганова с граничными условиями фиксированных спинов
Иоргов Н.З./Шадура В.Н./Тихий Ю.В.
Теор. и мат. физ., Vol: 155, No: 1 , published: 11 April 2008
Ab initio large-amplitude quantum-tunneling dynamics in vinyl radical: a vibrationally adiabatic approach
Nesbitt David J./Dong Feng
Phys. Chem. Chem. Phys., Vol: 10, No: 15 , published: 11 April 2008
Influence of nonlinear coupling on quantum decay rate of metastable dissipative systems
Bi Lei\Bao Jing-Dong
Acta phys. sin., Vol: 56, No: 4 , published: 10 April 2008
Constructing green functions of the Schr~:odinger equation by elementary transformations
Tsaur Gin-Yih\Wang Jyhpyng
Am. J. Phys , Vol: 74, No: 7 , published: 10 April 2008
Quantum thermodynamics of the spontaneous approach to the equilibrium state _- irreversible exponential decay of a discrete quantum state of entropy production into a continuum
Zimmermann Herbert W.
Z. phys. Chem., Vol: 222, No: 4 , published: 10 April 2008
Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods
Armbruster Markus K./Weigend Florian/Van Wullen Christoph/Klopper Wim
Phys. Chem. Chem. Phys., Vol: 10, No: 13 , published: 09 April 2008
Vibrational quasi-degenerate perturbation theory: applications to Fermi resonance in CO2, H2CO, and C6H6
Yagi Kiyoshi/Hirata So/Kirao Kimihiko
Phys. Chem. Chem. Phys., Vol: 10, No: 13 , published: 09 April 2008
Variational Jastrow coupled-cluster theory of quantum many-body systems
Y. Xian
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 4 , published: 03 April 2008
Aromaticity and magnetotropicity of dicyclopenta-fused polyacenes
Makino Masakazu/Aihara Jun-ichi
Phys. Chem. Chem. Phys., Vol: 10, No: 4 , published: 03 April 2008
Импедансная модель для "барьерных" задач квантовой механики
Нелин Е.А.
Успехи физ. наук, Vol: 177, No: 3 , published: 01 April 2008
Хиральность: вращение поляризации, принцип детального баланса и жизнь
Андронов А.А.
Успехи физ. наук, Vol: 177, No: 3 , published: 01 April 2008
Определение равновесной геометрии молекулы с использованием данных микроволновых спектров и теоретических постоянных колебательно-вращательного взаимодействия
Краснощеков С.В.\Степанов Н.Ф.
Ж. физ. химии, Vol: 80, No: 9 , published: 01 April 2008
Analysis of wave functions for open-shell molecules
Davidson Ernest R.\Clark Aurora E.
Phys. Chem. Chem. Phys., Vol: 9, No: 16 , published: 01 April 2008
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
Tew David P.\Klopper Wim\Neiss Christian\Hattig Christof
Phys. Chem. Chem. Phys., Vol: 9, No: 16 , published: 01 April 2008
О физическом смысле молекулярной точечной группы
Буренин А.В.
Успехи физ. наук, Vol: 176, No: 8 , published: 01 April 2008
Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
Vancoillie Steven\Mamqvist Per-Ake\Pierloot Kristine
ChemPhysChem., Vol: 8, No: 12 , published: 28 March 2008
Implications of communication complexity in multipartite systems
Samuel Marcovitch and Benni Reznik
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 28 March 2008
Relaxation phenomena in a system of two harmonic oscillators
Antonia Chimonidou and E. C. G. Sudarshan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 28 March 2008
Комплексные проекции вполне положительных кватернионных отображений
Асорей М.\Сколаричи Дж.\Соломбрино Л.
Теор. и мат. физ., Vol: 151, No: 3 , published: 27 March 2008
Новый метод решения нестационарного уравнения Шредингера для молекул в сильном импульсном световом поле
Штофф А.В.\Дмитриев Ю.Ю.
Оптика и спектроскопия, Vol: 102, No: 2 , published: 27 March 2008
Полуэмпирическое исследование возмущений g-факторов Ланде электронно-колебательно-вращательных уровней водорода. ~I~V. Состояния I{1}_P[g]{_-}, R{1}_P[g]{_-}, J{1}_D[g]{_-} и S{1}_D[g]{_-} молекул H[2] и D[2]
Асташкевич С.А.
Оптика и спектроскопия, Vol: 102, No: 2 , published: 27 March 2008
О моделировании молекулярных дистрибутивных базисов из сферических гауссовых функций
Глушков В.Н.\Белкина О.С.
Оптика и спектроскопия, Vol: 102, No: 2 , published: 27 March 2008
Optimal decoherence control in non-Markovian open dissipative quantum systems
Wei Cui, Zai Rong Xi, and Yu Pan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 26 March 2008
Метод оценки вероятности структурных изомер-изомерных превращений при наличии большого числа квазивырождений уровней энергий взаимодействующих подсистем
Грибов Л.А.
Ж. структур. химии, Vol: 49, No: 2 , published: 26 March 2008
Intrinsic relation between ground-state fidelity and the characterization of a quantum phase transition
Shu Chen, Li Wang, Yajiang Hao, and Yupeng Wang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 24 March 2008
Aromaticity in heterocyclic and inorganic benzene analogues
Pierrefixe Simon C.A.H./Bickelhaupt F. Matthias
Austral. J. Chem., Vol: 61, No: 3 , published: 22 March 2008
Reexamination of the quantum adiabatic theorem
Yan Zhao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 21 March 2008
Siegert-state expansion for nonstationary systems. III. Generalized Born-Fock equations and adiabatic approximation for transitions to the continuum
Oleg I. Tolstikhin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 17 March 2008
General simulation of transient ESR and continuous-wave ESR spectra for high-spin states using a density matrix formalism
Teki Y.
ChemPhysChem., Vol: 9, No: 3 , published: 15 March 2008
Узагальнення комутацiйних спiввiдношень в квантовiй механiцi систем частинок
Куьменко М.В./Сименог I.В.
Доп. Нац. АН Украïни, Vol: 2008, No: 3 , published: 11 March 2008
Erratum: Lower bounds on concurrence and separability conditions [Phys. Rev. A 75, 052320 (2007)]
Julio I. de Vicente
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 10 March 2008
A well-tempered density functional theory of electrons in molecules
Livshits Ester\Baer Roi
Phys. Chem. Chem. Phys., Vol: 9, No: 23 , published: 02 March 2008
Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties
Christiansen Ove
Phys. Chem. Chem. Phys., Vol: 9, No: 23 , published: 02 March 2008
Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case
Lasorne B.\Robb M.A.\Worth G.A.
Phys. Chem. Chem. Phys., Vol: 9, No: 25 , published: 02 March 2008
Toward separation of nulclear spin isomers with coherent light
Deeb Omar\Leibscher Monika\Manz Jorn\et al.
ChemPhysChem., Vol: 8, No: 2 , published: 02 March 2008
Relativistic corrections of malpha6 order to the rovibrational spectrum of H2+ and HD+ molecular ions
Vladimir I. Korobov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 28 February 2008
Ab initio study of MXe<sub>n</sub><sup>+</sup> (M=Cu, Ag, and Au; n=1,2)
Li Xin-Ying and Cao xue
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 27 February 2008
Impact of coherence in radiation from ultrahigh-field atomic ionization
Isaac Ghebregziabher and Barry C. Walker
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 26 February 2008
Complete alpha2 relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of HeH+
Monika Stanke, Dariusz Kędziera, Sergiy Bubin, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 25 February 2008
Построение квантовых наблюдаемых и теория самосопряженных расширений симметрических операторов. III. Самосопряженные граничные условия
Воронов Б.Л./Гитман Д.М./Тютин И.В.
Изв. вузов. Физ., Vol: 51, No: 2 , published: 11 February 2008
О быстроубывающем решении задачи Коши для цепочки Тоды
Ханмамедов А.Х.
Теор. и мат. физ., Vol: 142, No: 1 , published: 10 February 2008
Zeros in the photoionization partial cross sections of H2+
R. Della Picca, P. D. Fainstein, M. L. Martiarena, and A. Dubois
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 05 February 2008
Steering quantum transitions between three crossing energy levels
S. S. Ivanov and N. V. Vitanov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 05 February 2008
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Schwabe Tobias\Grimme Stefan
Phys. Chem. Chem. Phys., Vol: 9, No: 26 , published: 03 February 2008
Steady-state master equation methods
Green Nicholas J.B.\Bhatti Zaheer A.
Phys. Chem. Chem. Phys., Vol: 9, No: 31 , published: 03 February 2008
Calculation and analysis of NMR spin-spin coupling constants
Cremer Dieter\Grafenstein Jurgen
Phys. Chem. Chem. Phys., Vol: 9, No: 22 , published: 03 February 2008
К вопросу о резонансном EPN-механизме стабилизации структуры молекул
Магаршак Ю.Б.
Докл. РАН, Vol: 415, No: 5 , published: 02 February 2008
Feshbach molecules in a one-dimensional optical lattice
N. Nygaard, R. Piil, and K. Mølmer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 2 , published: 01 February 2008
Parallel solver for the three-dimensional Cartesian-grid-based time-dependent Schrödinger equation and its applications in laser-H2+ interaction studies
Y.-M. Lee, J.-S. Wu, T.-F. Jiang, and Y.-S. Chen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 31 January 2008
Vibrations of acrylonitrile in N 1s excited states
V. Ilakovac, S. Carniato, J.-J. Gallet, E. Kukk, D. Horvatić, and A. Ilakovac
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 30 January 2008
Theory of x-ray absorption by laser-aligned symmetric-top molecules
Christian Buth and Robin Santra
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 30 January 2008
Double excitations and state-to-state transition dipoles in pi-pi* excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods
Ivan A. Mikhailov, Sergio Tafur, and Artëm E. Masunov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 24 January 2008
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
Valeev Edward F.
Phys. Chem. Chem. Phys., Vol: 10, No: 1 , published: 24 January 2008
Exact-exchange energy density in the gauge of a semilocal density-functional approximation
Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria, and John P. Perdew
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 23 January 2008
Geminal-based statistics for the energies of many-electron molecular systems
Adam E. Rothman and David A. Mazziotti
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 22 January 2008
A H~:uckel-level kinetic-stability-based approach to aromaticity: cyclic even alternant hydrocarbons
Langler Richard F.
Austral. J. Chem., Vol: 61, No: 1 , published: 22 January 2008
Пространственная группировка и антигруппировка рекомбинаций в фермионной среде с парными квантовыми корреляциями
Ильичев Л.В./Анищик С.В.
Письма в ЖЭТФ, Vol: 87, No: 1-2 , published: 21 January 2008
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
Schwabe Tobias\Grimme Stefan
Phys. Chem. Chem. Phys., Vol: 8, No: 38 , published: 19 January 2008
Уравнение для квантовой диссипативной системы в статистической механике
Кирчанов В.С.
Изв. вузов. Физ., Vol: 49, No: 12 , published: 14 January 2008
Расщепление атомных d{N} термов в 3a-металлэндофуллеренах M@C[60] икосаэдрической симметрии
Горелик Е.В.\Плахутин Б.Н.
Ж. структур. химии, Vol: 46, No: 5 , published: 23 December 2007
Новый метод расчета моментов термически средней плотности распределения межъядерных расстояний многоатомных молекул с помощью интегрального уравнения Блоха
Новосадов Б.К.\Кочиков И.В.\Тарасов Ю.И.
Ж. структур. химии, Vol: 46, No: 5 , published: 23 December 2007
Об уравнениях эволюции коллективных явлений в системах фермионов
Андреев П.А./Кузьменков Л.С.
Изв. вузов. Физ., Vol: 50, No: 12 , published: 16 December 2007
Молекулярное моделирование комплексов переходных металлов с открытой d-оболочкой
Дарховский М.Б.\Чугреев А.Л.
Рос. хим. ж., Vol: 48, No: 1 , published: 02 December 2007
Полнота гамильтонианов Эно_-Эйлеса третьей и четвертой степеней
Конт Р.\Музетте М.\Верховен К.
Теор. и мат. физ., Vol: 144, No: 1 , published: 19 November 2007
Квазиклассическое приближение для нестационарного двумерного нелинейного уравнения Шредингера с внешним полем в полярных координатах
Борисов А.В.\Трифонов А.Ю.\Шаповалов А.В.
Изв. вузов. Физ., Vol: 49, No: 7 , published: 19 November 2007
Конденсат возбужденных состояний в магнии
Попов А.В.
Ж. эксперим. и теор. физ., Vol: 128, No: 2 , published: 18 November 2007
Hartree-Fock energy partitioning in terms of hirshfeld atoms
Mandado Marcos\Van Alsenoy Christian\Geerlings Paul\et al.
ChemPhysChem., Vol: 7, No: 6 , published: 18 November 2007
О вычислении интеграла перекрывания колебательных функций комбинирующих состояний в теории химических превращений
Грибов Л.А.
Докл. РАН, Vol: 404, No: 1 , published: 03 November 2007
Molecular structure calculations without clamping the nuclei
Sutcliffe Brian T.\Woolley R. Guy
Phys. Chem. Chem. Phys., Vol: 7, No: 21 , published: 30 October 2007
Exchange methods in Kohn-_-Sham theory
Teale Andrew M.\Tozer David J.
Phys. Chem. Chem. Phys., Vol: 7, No: 16 , published: 30 October 2007
Local invariants for a finite multipartite quantum system
Albeverio Sergio/Cattaneo Laura/Di Persio Luca
Rep. Math. Phys., Vol: 60, No: 2 , published: 28 October 2007
Внутренняя динамика молекул с линейным остовом и парой неэквивалентных волчков с тремя положениями равновесия
Буренина А.В.
Оптика и спектроскопия, Vol: 96, No: 3 , published: 25 October 2007
Электронные корреляции в кристаллах и молекулах
Пирятинский Ю.П.\Репецкий Е.С.\Шатний Т.Д.
Оптика и спектроскопия, Vol: 96, No: 3 , published: 25 October 2007
Localized orbital and ammonia triborane
Subotnik Joseph E./Sodt Alex/Hear-Gordon Martin
Phys. Chem. Chem. Phys., Vol: 9, No: 41 , published: 22 October 2007
Intersystem crossing driven by vibronic spin-orbit coupling. A case study on psoralen
Tatchen Jorg/Gilka Natalie/Marian Christel M.
Phys. Chem. Chem. Phys., Vol: 9, No: 38 , published: 22 October 2007
Димер CO_-CO как нежесткая молекулярная система
Буренин А.В.
Оптика и спектроскопия, Vol: 95, No: 2 , published: 15 October 2007
Описание спектра молекулы этанола при учете смешивания ее транс- и гош-конформеров
Буренин А.В.
Оптика и спектроскопия, Vol: 95, No: 2 , published: 15 October 2007
Возбужденные колебания молекул с составными и разностными частотами
Гавва С.П.
Оптика и спектроскопия, Vol: 95, No: 2 , published: 15 October 2007
О некоторых соотношениях между полными энергиями молекулярных систем
Станкевич И.В.\Сэто Р.
Ж. физ. химии, Vol: 79, No: 7 , published: 14 October 2007
From how to why, graph-theoretical verification of quantum-mechanical aspects of _p-electron behaviors in conjugated systems
Hosoya Haruo
Bull. Chem. Soc. Jpn., Vol: 76, No: 12 , published: 11 October 2007
Accelerated, energy-conserving Born_-Oppenheimer molecular dynamics via Fock matrix extrapolation
Herbert John M.\Head-Gordon Martin
Phys. Chem. Chem. Phys., Vol: 7, No: 18 , published: 11 October 2007
Study of isolated 1:1 Al{+3}.He complex using many-body perturbation theory: a multi-reference approach
Chattopadhyay Sudip/Mahapatra Uttam Sinha/Chaudhuri Rajat K.
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Variational method for excited states from supersymmetric techniques
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Adiabatic Approximation for Path Integrals and Geometrical Potentials
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Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications
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Method for obtaining exact solutions of the nonlinear Schrödinger equation for a double-square-well potential
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Geometric phases for laser-induced aligned pendular states of linear molecules
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Variational energy functionals of the Green function and of the density tested on molecules
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Boundary solutions of the two-electron Schrödinger equation at two-particle coalescences of the atomic systems
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Smooth controllability of infinite-dimensional quantum-mechanical systems
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Proposal for a modified Møller-Plesset perturbation theory
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Quantum-size effects in the energy loss of charged particles interacting with a confined two-dimensional electron gas
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Vibronic theory for the x-ray absorption spectrum of CF[4] molecules
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The operator method of solution of the non-relativistic Schrodinger equation for Few-Body systems with a Pair-Wise interaction
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Исследование энергии симметричных мезомолекул
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Описание полной картины нежестких движений необменного типа в молекуле гидразина N[2]H[4]
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Оптика и спектроскопия, Vol: 86, No: 1 , 1999
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Оптика и спектроскопия, Vol: 86, No: 1 , 1999
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Теор. и мат. физ., Vol: 120, No: 1 , 1999
Исправление к статье Е.П. Величевой, А.А. Сузько (ТМФ. 1998. Т. 115. N 3. С. 410-418)

Теор. и мат. физ., Vol: 121, No: 3 , 1999
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Similarities between single reference perturbation theory based on a CASSCF wavefunction and multireference perturbation theory based on a reference space spanned by a CAS
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Empirical density functionals
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A second-order doubles correction to excitation energies in the random-phase approximation
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An exact Eckart-embedded kinetic energy operator in Radau coordinates for triatomic molecules
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The fitting of potential energy surfaces using neural networks. Application to the study of the photodissociation processes
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Theory of electron spin-echo envelope modulation in isotropic tunneling methyl rotor systems
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Minimum general requirements for equivalent atoms in a molecule
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The equivalence between Floquet formalism and the multi-step approach in computing the evolution operator of a periodical time-dependent Hamiltonian
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The multi-state CASPT2 method
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A numerical study of the functional derivative of the kinetic part of the density functional correlation energy
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Benchmark full-CI calculation on C[2]H[2]: comparison with (SC){2}-CI and other truncated-CI approaches
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Density functional theory for open-shell singlet biradicals
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Full solution to the coupled-cluster equations: the H4 model
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New diagnostics for coupled-cluster and Moller-Plesset perturbation theory
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An extension of ab initio molecular orbital theory to nuclear motion
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Learnings from exchange-correlation potentials
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Relativistic, quantum electrodynamic and many-body effects in the water molecule
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VBDFT(s): a Huckel-type semi-empirical valence bond method scaled to density functional energies. Application to linear polyenes
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RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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The use of density functional theory-based reactivity descriptors in molecular similarity calculations
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A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals
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Ab initio hadronic chemistry. I. Basic methods
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Asymptotic behavior of the RHF energy of the PPP model of alternant cyclic polyenes
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Quantum dynamics with Lanczos subspace propagation: Application to a laser-driven molecular system
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Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions
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Symmetrizing broken symmetry wave functions in quantum chemistry
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On the definition of the atomic charge. Relationship between {13}C NMR chemical shifts, dipole moments, and charges in saturated hydrocarbons
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Electron pairing and chemical bonds: Chemical bonds from the condition of minimum fluctuations of electron pair
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Correlated wave-function theory for many-center many-electron problems
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New aspects in the theory of π electron systems on the basis of quantum statistical considerations
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The chemical Hamiltonian approach for treating the BSSE problem of intermolecular interactions
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Calculations on diatomic molecules with Slater-type orbital basis sets
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Topology of electronic densities taken from parametric methods: A predictive tool?
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Localized orbitals in nonmetallic ring systems
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Efficient evaluation of integrals for density functional theory: Nonlinear D transformations to evaluate three-center nuclear attraction integrals over B functions
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Symmetry aspects of nonrigid molecules and transition structures in chemical reactions
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Full variational molecular orbital method: application to the positron-molecule complexes
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Nonconventional partitioning of the many-body hamiltonian for studying correlation effects
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Investigation of an asymmetric triple-excitation correction for coupled-cluster energies
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Excitation energies in Brillouin-Wigner-based multireference perturbation theory
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Use of a fast fourier transform (FFT) 3D time-dependent Schrodinger equation solver in molecular electronic structure
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Modern valence bond descriptions of molecular excited states: an application of CASVB
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Density functional theory without the Born-Oppenheimer approximation and its application
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Excited electronic states of carotenoids: time-dependent density-matrix-response algorithm
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Theory and calculations of electric field effects on hyperfine interactions
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Triatomic vibrational energies
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Gaussian functions optimized for molecules
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On a topological interpretation of electronic and vibrational molecular energies
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A new method for electronic structure of the fullerene C[20]
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New analysis of experimental data for the second hexad (050), (130), (210), (012), (012), (031), (111) of H[2]{16}O molecule interacting states
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Matrix elements of p{k} in the Morse oscillator basis
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Clebsch-Gordan problem for three-dimensional Lorentz group in the elliptic basis. I. Tensor product of continuous series
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Some properties of double-Morse potentials
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Nuclear spin conversion and spin-rotation interaction in CH[3]F
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Systems with non-separable spatial variables in strong electric fields: Mesh computational method
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S-matrix poles and inverse problem of shape resonance theory for muffin-tin model with Watson sphere
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Emission tomography for quantum state measurement in matter
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Electron dynamics in strongly excited sodium clusters: A density-functional study with self-interaction correction
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Existence of four-body molecules
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An extended INDO-CI theory of the general relation between bond length and bond order
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Energy eigenvalues of a particle moving in a space bounded by a surface of rotation
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Importance of two-body correlations in the {4}He molecules
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On amplification of radiaton emitted from the excited autoionizing state of the H[2] molecule in the presence of incoherent pumping to the lowest autoionizing state
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Modified spectral method in phase space: Calculation of the Wigner function. II. Generalizations
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Exact diagonalization of the Hamiltonian for trapped interacting bosons in lower dimensions
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Nonlinear mixing of quasiparticles in an inhomogeneous Bose condensate
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Quantum effects on the localization of a particlein a double-well potential
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Зависимость транспортных характеристик молекул от вращательного квантового числа
Пархоменко А.И., Шалагин А.М.
Ж. эксперим. и теор. физ., Vol: 113, No: 5 , 1998
Hund`s case (a)-case (b) transition i the singlet-triplet absorption spectrum of pyrazine in a supersonic jet
Medvedev E.S., Pratt D.W.
Ж. эксперим. и теор. физ., Vol: 114, No: 1 , 1998
О методе определения фундаментальных параметров двухатомных молекул на основе данных об их колебательно-вращательных спектрах
Улеников О.Н., Юрченко С.Н.
Оптика атмосферы и океана, Vol: 11, No: 4 , 1998
Угловые моменты системы тождественных частиц с определенной схемой Юнга
Варшалович Д.А., Мазец И.Е.
Оптика и спектроскопия, Vol: 84, No: 4 , 1998
Применение эрмитового базиса B-сплайнов для решения двухатомных молекулярных задач методом Хартри-Фока-Дирака
Дейнека Г.Б.
Оптика и спектроскопия, Vol: 84, No: 2 , 1998
Качественный анализ торсионного движения в молекулах с центром инверсии. I. Молекула этана {12}C[2]H{6}
Буренин А.В.
Оптика и спектроскопия, Vol: 84, No: 2 , 1998
Качественный анализ торсионного движения в молекулах с центром инверсии. II. Молекула этилена {12}C[2]H[4]
Буренин А.В.
Оптика и спектроскопия, Vol: 84, No: 2 , 1998
Влияние фронта световой волны на поляризацию молекулы в сильном резонансном поле
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Оптика и спектроскопия, Vol: 84, No: 2 , 1998
Обобщение метода валентных схем для расчета электронной структуры двухатомных молекул
Тупицын И.И., Савин Д.А., Кузнецов В.Г.
Оптика и спектроскопия, Vol: 84, No: 3 , 1998
Качественное описание нежестких движений в димере (HF)[2]
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Оптика и спектроскопия, Vol: 84, No: 5 , 1998
Влияние флуктуаций классической среды окружения на туннельные безызлучательные процессы в молекулах
Белоусов А.В., Коварский В.А.
Письма в ЖЭТФ, Vol: 114, No: 6 , 1998
Квантовая механика с химической точки зрения
Словохотов Ю.Л.
Рос. хим. ж., Vol: 42, No: 3 , 1998
Метод расщепляющего оператора в расчетах спектров двухатомных молекул
Серов В.Н., Иванов В.С.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 1997, No: 2 , published: 01 January 1997
Partial dynamiccal symmetry in molecules
Ping J.-L., Chen J.-Q.
Ann. Phys., Vol: 255, No: 1 , 1997
Euclidean inverses for the characterization of three-dimensional molecular structures
Balasubramanian K., Sun H.
Chem. Phys. Lett., Vol: 264, No: 1-2 , 1997
A direct coupled cluster algorithm for massively parallel computers
Kobayashi R., Rendell A.P.
Chem. Phys. Lett., Vol: 265, No: 1-2 , 1997
A fast iterative route to the optimal angle of rotation in the complex coordinate rotation method: Some model applications
Adhikari S., Bhattacharyya S.P.
Chem. Phys. Lett., Vol: 265, No: 1-2 , 1997
A modified Born-Oppenheimer equation: Application to conical intersections and other types of singularities
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Chem. Phys. Lett., Vol: 265, No: 1-2 , 1997
On the non-orthogonal basis set calculations of the bridge-mediated electronic matrix elements
Stuchebrukhov A.A.
Chem. Phys. Lett., Vol: 265, No: 6 , 1997
Accurate adiabatic correction for the hydrogen molecule using the Born-Handy formula
Cencek W., Kutzelnigg W.
Chem. Phys. Lett., Vol: 266, No: 3-4 , 1997
A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme
Ochsenfeld Ch., Head-Gordon M.
Chem. Phys. Lett., Vol: 270, No: 5-6 , 1997
On the accuracy of second-order Moller-Plesset correlation energies
Flores J.R.
Chem. Phys. Lett., Vol: 270, No: 5-6 , 1997
A novel representation in the CIDEP theory
Neufeld A.A., Purtov P.A., Doktorov A.B.
Chem. Phys. Lett., Vol: 273, No: 5-6 , 1997
The tensor properties of energy gradients within a non-orthogonal basis
White C.A., Maslen P., Lee M.S., Head-Gordon M.
Chem. Phys. Lett., Vol: 276, No: 1-2 , 1997
Generalization of the concept of Brueckner orbitals for multi-reference-state methods
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Chem. Phys. Lett., Vol: 277, No: 4 , 1997
Why CCSD(T) works: A different perspective
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Chem. Phys. Lett., Vol: 281, No: 1-3 , 1997
Evaluation of multielectron molecular integrals over Slater-type orbitals using binomial coefficients
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J. Mol. Struct. Theochem, Vol: 417, No: 1-2 , 1997
Perturbation-variation Rayleigh-Ritz (PV-RR) method. 1
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J. Mol. Struct. Theochem, Vol: 417, No: 1-2 , 1997
Mean field phase diagrams for one-electron molecules
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J. Phys. A, Vol: 30, No: 5 , 1997
Anharmonically coupled local-mode model: An application to silane vibrational overtones
Hou X.-W., Xie M., Ma Z.-Q.
Nuovo cim. D, Vol: 19, No: 1 , 1997
Stability of four-unit-charge systems: A quantum Monte Carlo study
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 55, No: 1 , 1997
Correlated continuum wave functions for three particles with Coulomb interactions
Gasaneo G., Colavecchia F.D., Garibotti C.R., Miraglia J.E., Macri P.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 55, No: 4 , 1997
Calculational scheme for exact exchange and correlation potentials based on the equation of motion for density matrix plus the perturbation theory
Holas A., March N.H.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 56, No: 5 , 1997
Jaynes information entropy of small molecules: Numerical evidence of the Collins conjecture
Ramirez J.C., Soriano C., Esquivel R.O., Sagar R.P., Ho M., Smith V.H. (Jr)
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 56, No: 6 , 1997
The phase of the Riemann zeta function
Khare Avinash
Pramana: J. Phys., Vol: 48, No: 2 , 1997
Общее квантовомеханическое описание строения молекул, классификация атомов и структурных элементов молекул, обоснование понятий, постулатов и методов расчета классической теории химического строения
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Вестн. МГУ. Сер. 2, Vol: 38, No: 6 , 1997
Новый вариант описания энергии многоэлектронных одноядерных систем
Ващук А.В., Сухно И.В., Панюшкин В.Т.
Ж. структур. химии, Vol: 38, No: 2 , 1997
Качественное построение оператора координатного электродипольного момента нежесткой молекулы
Буренин А.В.
Оптика и спектроскопия, Vol: 83, No: 1 , 1997
Partial waves in the nonspherical case
Levitina T., Brandas E.J.
Int. J. Quantum Chem. Quantum Biol. Symp., Vol: 1996, No: 30 , published: 01 January 1996
Sinc collocation in quantum chemistry: Solving the planar coulomb Schrodinger equation
Koures Vasilios G., Harris Frank E.
Int. J. Quantum Chem. Quantum Biol. Symp., Vol: 1996, No: 30 , published: 01 January 1996
Attempts toward a pair density functional theory
Ziesche Paul
Int. J. Quantum Chem. Quantum Biol. Symp., Vol: 1996, No: 30 , published: 01 January 1996
Simple modification of the Lee-Yang-Parr correlation functional to satisfy exact nonuniform scaling requirements
Ivanov Stanislav
Int. J. Quantum Chem. Quantum Biol. Symp., Vol: 1996, No: 30 , published: 01 January 1996
Current-density dependent exchange-correlation functionals
Becke A.D.
Can. J. Chem, Vol: 74, No: 6 , 1996
Approximate kinetic energy density functionals generated by lokal-scaling transformations
Ludena E.V., Lopez-Boada R., Pino R.
Can. J. Chem, Vol: 74, No: 6 , 1996
Real-time path-integral approach for general two-state multi-mode vibronic-coupling models
Krempl S., Domcke W., Winterstetter M.
Chem. Phys., Vol: 206, No: 1-2 , 1996
Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)
Burant J.C., Strain M.C., Scuseria G.E., Frisch M.J.
Chem. Phys. Lett., Vol: 248, No: 1-2 , 1996
Considerations regarding the local treatment of Laplace transform MPPT
Rauhut G., Pulay P.
Chem. Phys. Lett., Vol: 248, No: 3-4 , 1996
Improved L{2}-stabilization theory to compute resonances under multichannel conditions
Salzgeber R.F., Manthe U., Wess Th., Schlier Ch.
Chem. Phys. Lett., Vol: 249, No: 3-4 , 1996
Wavelet bases in eigenvalue problems in quantum mechanics
Modisette J.P., Nordlander P., Kinsey J.L., Johnson B.R.
Chem. Phys. Lett., Vol: 250, No: 5-6 , 1996
Perturbation versus variation treatment of regular relativistic Hamiltonians
Snijders J.G., Sadlej A.J.
Chem. Phys. Lett., Vol: 252, No: 1-2 , 1996
On the tunneling dynamics of a cubic oscillator with a time-dependent harmonic frequency
Sarkar P., Adhikari S., Bhattacharyya S.P.
Chem. Phys. Lett., Vol: 252, No: 3-4 , 1996
An accurate spectral method with arbitrarily large time step sizes
Chen R., Guo H.
Chem. Phys. Lett., Vol: 252, No: 3-4 , 1996
Oscillations and non-exponential decays in electron-transfer reactions
Tang J., Lin S.H.
Chem. Phys. Lett., Vol: 254, No: 1-2 , 1996
Restrictions on ground state average values imposed by time reversal symmetry
Aucar G.A.
Chem. Phys. Lett., Vol: 254, No: 1-2 , 1996
Note on the computation of the multipole tensor in spherical harmonics
Schulz Qerner W.
Chem. Phys. Lett., Vol: 254, No: 5-6 , 1996
Variational Rayleigh iteration
Killingbeck J.P., Jolicard G.
Chem. Phys. Lett., Vol: 255, No: 1-3 , 1996
A new direct MP2 gradient algorithm with implementation on a massively parallel computer
Niesen I.M.B.
Chem. Phys. Lett., Vol: 255, No: 1-3 , 1996
On multiple solutions of the Fock-space coupled-cluster method
Meissner L.
Chem. Phys. Lett., Vol: 255, No: 4-6 , 1996
Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2≤N≤Z≤18), water, ammonia and pyrrole)
Kristyan S.
Chem. Phys. Lett., Vol: 256, No: 1-2 , 1996
Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method
Gallant R.T., St-Amant A.
Chem. Phys. Lett., Vol: 256, No: 6 , 1996
Two-by-two diabatic approach for multi-channel curve crossing problems
Chaoyuan Zhu, Hiroki Nakamura
Chem. Phys. Lett., Vol: 258, No: 3-4 , 1996
A general bridge between configuration interaction and coupled-cluster methods: A multistate solution
Adamowicz L., Caballol R., Malrieu J.P., Meller J.
Chem. Phys. Lett., Vol: 259, No: 5-6 , 1996
Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies
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Chem. Phys. Lett., Vol: 260, No: 3-4 , 1996
An updated Hessian formula for optimizing transition structures which explicitly contains the potential structure of the desired transition vector
Bofill J.M.
Chem. Phys. Lett., Vol: 260, No: 3-4 , 1996
New propagator schemes for explicitly time-dependent Hamiltonians: Applications to the multiphoton dissociation dynamics of diatoms
Adhikari S.
Chem. Phys. Lett., Vol: 262, No: 5 , 1996
Quantum chemical computations on parts of large molecules: The ab initio local self consistennt field method
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Chem. Phys. Lett., Vol: 263, No: 1-2 , 1996
A posteriori corrections to the configuration interaction method with singles and doubles
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Chem. Phys. Lett., Vol: 263, No: 3-4 , 1996
MORPHY, a program for an automated "atoms in molecules" analysis
Popelier Paul L.A.
Comput. Phys. Commun. , Vol: 93, No: 2-3 , 1996
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
Kohler B., Wilke S., Scheffler M. et al.
Comput. Phys. Commun. , Vol: 94, No: 1 , 1996
A numerical Hartree-Fock program for diatomic molecules
Kobus J., Laaksonen L., Sundholf D.
Comput. Phys. Commun. , Vol: 98, No: 3 , 1996
Application of the inner product technique to nonsymmetric double-wel potentials for multi-dimensional quantum systems
Witwit M.R.M.
Indian J. Pure and Appl. Phys., Vol: 34, No: 8 , 1996
Application of quadratic Cl with singles, doubles, and triples (QCISDT): An attractive alternative to CCSDT
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Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 2 , 1996
Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations
Weniger E.J.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 3 , 1996
The extended Koopmans` theorem Fock operator and the generalized overlap amplitude one-electron operator
Day O.W., Jr
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 3 , 1996
Interpolant polynomial technique applied to the ppp model. I. Asymptotics for excited states of cyclic polyenes in the finite cyclic hubbard model
Bracken P., Cizek J.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 6 , 1996
Interpolant polynomial technique applied to the ppp model. II. Testing the interpolant technique on the hubbard model
Cizek J., Bracken P.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 6 , 1996
Quantum mechanical models for organometallic reactivity
Tchougreeff A.L.
Int. J. Quantum Chem. 1998. 69,, Vol: 58, No: 1 , 1996
Supersymmetric treatment of a particle subjected to a ring-shaped potential
Blado G.G.
Int. J. Quantum Chem. 1998. 69,, Vol: 58, No: 5 , 1996
Resonant branch cuts in a generalized Friedrichs model
Rudin G.E., Gadella M.
Int. J. Quantum Chem. 1998. 69,, Vol: 58, No: 5 , 1996
Sixth-order many-body perturbation theory. I. Basic theory and derivation of the energy formula
He Z., Cremer D.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 1 , 1996
Calculation of the coefficients of the characteristic polynomial from its subgraphs
Zhao H., Wang Y.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 2 , 1996
Real irreducible tensorial sets
Zhong S.-J., Wang Y.-G., Zhang Q.-E.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 3 , 1996
Eigenvalues of the two-dimensional Schrodinger equation with nonseparable potentials
Taseli H., Eid R.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 3 , 1996
Improved scheme to solve the atomic Schrodinger equation in hyperspherical coordinates
Zhang R.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 3 , 1996
Degeneracy in one dimension: Role of singular potentials
Bhattacharyya K., Pathak R.K.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 3 , 1996
Path integral formulation for many-electron system
Kaeabe h., Nagao H., Nishikawa K.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 6 , 1996
Configuration interaction spaces with arbitrary restrictions on orbital occupancies
Panin A.I., Simon K.V.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 6 , 1996
A variable-step algorithm for computing eigenvalues of the radial Schrodinger equation
Simos T.E., Tougelidis G.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 6 , 1996
The nuclear motion hamiltonian for a tetratomic molecule considered as a combination of an atom and a triatom
Anderson N., Sutcliffe B.T.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
Calculating the number of spanning trees in a labeled planar molecular graph whose inner dual is a tree
John P.E., Mallion R.B.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
The ab initio model potential method and the optimized orbitals for the multiconfiguration self-consistent field-configuration interaction approach
Huzinaga S.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
Representations of the symmetric group generated by projected spin functions: A graphical approach
Rettrup S., Pauncz R.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
Electron correlation studies: Rumer basis approach
Sarma C.R., Ahsan M.A.H.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
On a general system-partitioning in the many-electron correlation problem
Mukhopadhyay A.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
On the limits of validity of the symmetrized Rayleigh-Schrodinger perturbation theory
Adams W.H.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
Increased-valence structures and hypervalent molecules
Harcourt R.D.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
An alternative way of solving secular equations for the Hamiltonian matrices of regular quasi-one-dimensional systems
Gineityte V.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 3 , 1996
Secular polynomials for chemical graphs of alkanes in terms of atoms and bonds and their spectral properties
Gineityte V.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 3 , 1996
Note on the generation of Gaussian bases for pseudopotential calculations
Bettega M.H.F., Natalense P.P., Lima M.A.P., Ferreira L.G.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 4 , 1996
Selection of basis sets for atoms and molecules in cavities
Rajadell F., Planelles J., Jaskolski W., Zicovich-Wilson C.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 5 , 1996
A simple method of treating integrals containing Hylleraas-Ore molecular functions
Ungier W., Suffczynski M.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 5 , 1996
A chemical potential equalization method for molecular simulations
York D.M., Yang W.
J. Chem. Phys., Vol: 104, No: 1 , 1996
Quantum control of multidimensional systems: Implementation within the time-dependent Hartree approximation
Messina M., Wilson K.R., Krause J.L.
J. Chem. Phys., Vol: 104, No: 1 , 1996
Approximate size-consistent treatments of Heisenberg Hamiltonians for large systems
Guihery Nathalie, Amor Nadia Ben, Maynau Daniel, Malrieu Jean Paul
J. Chem. Phys., Vol: 104, No: 10 , 1996
State-specific coupled cluster-type dressing of multireference singles and doubles configuration interaction matrix
Meller J., Malrieu J.P., Caballol R.
J. Chem. Phys., Vol: 104, No: 11 , 1996
Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism
Jensen Hans Jorgen Aa., Dyall Kenneth G., Saue Trond, Faegri Knut Jr.
J. Chem. Phys., Vol: 104, No: 11 , 1996
Efficient recursive computation of molecular integrals for density functional methods
Koster Andreas M.
J. Chem. Phys., Vol: 104, No: 11 , 1996
Statistical properties of resonance states in a double Morse potential well
Dallwig S., Weese I., Weiss Th., Schlier Ch.
J. Chem. Phys., Vol: 104, No: 11 , 1996
Local treatment of electron correlation in coupled cluster theory
Hampel C., Werner H.-J.
J. Chem. Phys., Vol: 104, No: 16 , 1996
Algebraic approach to molecular spectra: Two-dimensional problems
Lachello F., Oss S.
J. Chem. Phys., Vol: 104, No: 18 , 1996
Comparison of positive flux operators for transition state theory using a solvable model
Muga J.G., Delgado V., Sala R., Snider R.F.
J. Chem. Phys., Vol: 104, No: 18 , 1996
Semiclassical analysis of resonance states induced by a conical intersection
Zhu C., Nikitin E.E., Nakamura H.
J. Chem. Phys., Vol: 104, No: 18 , 1996
Resonances in the cumulative reaction probability for a model electronically nonadiabatic reaction
Qi J., Bowman J.M.
J. Chem. Phys., Vol: 104, No: 19 , 1996
A concise redefinition of the solid spherical harmonics and its use in fast multipole methods
Perez-Jorda J.M., Yang W.
J. Chem. Phys., Vol: 104, No: 20 , 1996
Isotropic second-order dipolar shifts in the rotating frame
Ernst M., Kolbert A.C., Schmidt-Rohr K., Pines A.
J. Chem. Phys., Vol: 104, No: 21 , 1996
Contracted Gaussian-type basis functions revisited
Tatewaki H., Koga T.
J. Chem. Phys., Vol: 104, No: 21 , 1996
Molecular exchange-correlation Kohn-Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li,B,F)
Gritsenko O.V., van Leeuwen R., Baerends E.J.
J. Chem. Phys., Vol: 104, No: 21 , 1996
Effective Hamiltonian for near-degenerate states in direct relativistic perturbation theory. I. Formalism
Rutkowski A., Schwarz W.H.E.
J. Chem. Phys., Vol: 104, No: 21 , 1996
Second-order many-body perturbation-theory calculations in extended systems
Sun J.-Q., Bartlett R.J.
J. Chem. Phys., Vol: 104, No: 21 , 1996
Stability analysis for solutions of the closed shell Kohn-Sham equation
Bauernschmitt R., Ahrichs R.
J. Chem. Phys., Vol: 104, No: 22 , 1996
The interaction representation and nonadiabatic corrections to adiabatic evolution operators
Schwartz S.D.
J. Chem. Phys., Vol: 104, No: 4 , 1996
A J matrix engine for density functional theory calcualtions
White Christopher A., Head-Gordon Martin
J. Chem. Phys., Vol: 104, No: 7 , 1996
Many-body similarity transformations generated by normal ordered exponential excitation operators
Nooijen Marcel
J. Chem. Phys., Vol: 104, No: 7 , 1996
Basis set superposition problem in interaction energy calculations with explicitly correlated bases: Saturated second- and third-order energies for He[2]
Bukowski R., Jeziorski B., Szalewicz K.
J. Chem. Phys., Vol: 104, No: 9 , 1996
Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials [J. Chem. Phys. 103, 1878 (1995)]. Erratum
Glukhovtsev M.N., Pross A., McGrath M.P., Radom L.
J. Chem. Phys., Vol: 104, No: 9 , 1996
Surprising cases of divergent behavior in Moller-Plesset perturbation theory
Olsen J.
J. Chem. Phys., Vol: 105, No: 12 , 1996
Surprising cases of divergent behavior in Moller-Plesset perturbation theory
Olsen J.
J. Chem. Phys., Vol: 105, No: 12 , 1996
Local weak pairs spectral and pseudospectral singles and doubles configuration interaction
Reynolds G., Martinez T.J., Carter E.A.
J. Chem. Phys., Vol: 105, No: 15 , 1996
On the origin of size inconsistency of the second-specific effective Hamiltonian method
Heully J.L., Malrieu J.P., Zaitsevskii A.
J. Chem. Phys., Vol: 105, No: 16 , 1996
The generalized discrete variable representation. An optimal design
Szalay V.
J. Chem. Phys., Vol: 105, No: 16 , 1996
A time-dependent discrete variable representation for (multiconfiguration) Hartree methods
Manthe U.
J. Chem. Phys., Vol: 105, No: 16 , 1996
On the zero point energy in classical trajectory computations
Ben-Nun M., Levine R.D.
J. Chem. Phys., Vol: 105, No: 18 , 1996
The role energy denominators in self-consistent field (SCF) calculations for open shell systems
Kollmar Ch.
J. Chem. Phys., Vol: 105, No: 18 , 1996
Huckel type semiempirical implementation of a variational method for determining electronic band gaps
Cedillo A., Parr R.G.
J. Chem. Phys., Vol: 105, No: 21 , 1996
Second-order Epstein-Nesbet correction to "dynamic" configuration interaction energies
Mitrushenkov A.O.
J. Chem. Phys., Vol: 105, No: 23 , 1996
A general and efficient filter-diagonalization method without time propagation
Chen R., Guo H.
J. Chem. Phys., Vol: 105, No: 4 , 1996
The IMOMO method: Integration of different levels of molecular orbital approxiamations for geometry optimization of large systems: Test for n-butane conformation and S[N]2 reaction: RCl+Cl{-}
Humbel S., Sieber S., Morokuma K.
J. Chem. Phys., Vol: 105, No: 5 , 1996
Hydride exchange via two-dimensional vibrational tunneling
Close J.D.
J. Chem. Phys., Vol: 105, No: 6 , 1996
Quantum mechanically exact analytical solutions of a two-state exponential model
Osherov V.I., Nakamura H.
J. Chem. Phys., Vol: 105, No: 7 , 1996
Projective block Lanczos algorithm for dense, hermitian eigensystems
Webster F., Lo G.-C.
J. Comput. Phys., Vol: 124, No: 1 , 1996
Spline collocation calculation for H{+}[2]
Morrison J.C., Baunach Ch., Larson L., et al.
J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 12 , 1996
Quantum defect method for polar molecules: one-electron Green function
Chernov V.E., Zon B.A.
J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 18 , 1996
On the accuracy of the algebraic approximation in molecular electronic structure calculations. VI. Matrix Hartree-Fock and many-body perturbation theory calculations for the ground state of the water molecule
Moncrieff D., Wilson S.
J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 24 , 1996
Variational predictability of diabatic, adiabatic or impossible diatomic states
Bacalis N.C.
J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 9 , 1996
An analysis of states in the phase space: The diatomic molecules
Tosto S.
Nuovo cim. D, Vol: 18, No: 12 , 1996
Efficient, direct self-consistent-field method in density-functional theory
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A quantum state vector phase space representation
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Novel semiempirical method for quantum Monte Carlo simulation: Application to amorphous silicon
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Many-body theory of intermolecular induction interactions
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Solving the single-reference coupled-cluster equations involving highly excited clusters in quasidegenerate situations
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Automation of the implementation of spin-adapted open-shell coupled-cluster theories relying on the unitary group formalism
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The very fast multipole method
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reversible work based quantum transition state theory
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The structure of a rotational isomeric state alkane melt near a hard wall
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Discrete variable representations of complicated kinetic energy operators
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Semiclassical quantization of a nonintegrable system: Pushing the Fourier method into the chaotic regime
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Improved semiclassical quantization of molecular oscillations
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A study of contact processes in Coulomb three-body systems with unit charges
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On the coupled-electron-pair approximation based on a multireference state
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 4
Accuracy of the Krieger-Li-Iafrate approximation for molecules
Engel E., Hck A., Dreizler R. M.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 4
Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Born-Oppenheimer wave function near level crossing
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Multichannel-quantum-defect-theory treatment of preionized and predissociated triplet gerade levels of H[2]
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Extension of the energy-corrected sudden model to anisotropic Raman lines: Application to pure N[2]
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Ab initio linear scaling method for electronic structure calculations via local scaling transformations
Kanhere D. G., Dhavale Ajeeta, Ludena E. V., Karasiev V.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules
Kobus J., Moncrieff D., Wilson S.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Born-Oppenheimer wave function near level crossing
Avron J. E., Gordon A.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Multichannel-quantum-defect-theory treatment of preionized and predissociated triplet gerade levels of H[2]
Matzkin A., Jungen Ch., Ross S. C.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Extension of the energy-corrected sudden model to anisotropic Raman lines: Application to pure N[2]
Bruet X., Bonamy L., Bonamy J.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Ab initio linear scaling method for electronic structure calculations via local scaling transformations
Kanhere D. G., Dhavale Ajeeta, Lude&ntilde, a E. V., Karasiev V.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 6
Lattice-switch Monte Carlo method
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Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 1
Repulsion of resonance states and exceptional points
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Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 1
Perturbative and nonperturbative parts of eigenstates and local spectral density of states: The Wigner-band random-matrix model
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Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 1
Excited eigenstates and strength functions for isolated systems of interacting particles
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Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 1
Effect of periodicity restrictions on the ground state of quantum systems with periodic potentials
Hetenyi Balazs
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 1
Quantum noise-induced chaotic oscillations
Bag Bidhan Chandra, Ray Deb Shankar
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 1
Analytical systematic approximate method of a two-state dissipative system
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Nonlinear Schrodinger flow in a periodic potential
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Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 5
Solution of the quantum fluid dynamical equations with radial basis function interpolation
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Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 61, No: 5
Exact bound states for the symmetric screened coulomb potential V[a,λ](r)=a/r-a/(r-λ)
Schulze-Halberg Axel
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Perspective on "Zur Quantentheorie der Molekeln"
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Perspective on "Wechselwirkung neutraler Atome und homoopolare Bindung nach der Quantenmechanik"
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Perspective on "Quantentheoretische Beitrage zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen"
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Perspective on "The transition state method"
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Perspective on Norman Ramsey`s theories of NMR chemical shifts and nuclear spin-spin coupling
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Perspective on "New developments in molecular orbital theory"
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Perspective on "The spectra and electronic structure of the tetrahedral ions MnO[4]{-}, CrO[4]{-}, and ClO[4]{-}"
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Perspective on "Quantum theory of many-particle systems I, II, and III"
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Perspective on "Some recent developments in the theory of molecular energy levels"
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Perspective on "The physical nature of the chemical bond"
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Theor. Chem. Accounts., Vol: 103, No: 3-4
Perspective on "Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening σ bonds"
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Theor. Chem. Accounts., Vol: 103, No: 3-4
Perspective on "Intermolecular orbital theory of the interactions between conjugated systems". I. General theory; II. Thermal and photochemical cycloadditions
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Sugar anomerism - a short and sweet digression. Perspective on "The application of ab initio molecular orbital theory to the anomeric effect"
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Perspective on "MO apporoach to electronic spectra of radicals"
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Correlation effects and structures for Weakly bound molecule Kr-HF
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Acta phys. sin., Vol: 49, No: 4
Correlation of adiabatic states between perturbed rotor and renner-teller limits for a closed-shell ion + open shell diatom system
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Корреляционный анализ некоторых способов оценки эффективных размеров молекул
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Химическая фрагментация при квантово-механическом исследовании протяженных ковалентных систем
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Ж. физ. химии, Vol: 74, No: 1
Метод расета электронных состояний комплексов переходных металлов, содержащих химически активные лиганды
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Симметрия торсионно-вращательного гамильтониана димера HF-DF
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Квантовый хаос и закон распределения уровней квантовой системы
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Физическая реализация трехкубитных вентилей на отдельной квантовой частице
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How robust is present-day DFT?
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Quantum chemical molecular dynamics
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Frozen density matrix approach for electronic structure calculations
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Int. J. Quantum Chem. 1998. 69,, Vol: 3, No: Spec.
Toward linear scaling with fitted exchange-correlation terms in the LCGTO-DF method via a divide-and-conquer approach
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Int. J. Quantum Chem. 1998. 69,, Vol: 3, No: Spec.
A scattering theoretic approach to scalar relativistic corrections on bonding
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Nonadiabatic effects in two-level systems: A classical analysis
Boiron Marc, Lombardi Maurice, Wiesenfeld Laurent
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 2, No: PtA
The valence shell electronic states of trimethylene sulphide studied by photoabsorption and ab initio multireference configuration interaction calculations
D M P Holland, D A Shaw, I C Walker, I J McEwen and M F Guest
J. Phys. B: At. Mol. Opt. Phys., Vol: 42, No: 3 , 2009
Resonance solutions of the nonlinear Schrödinger equation in an open double-well potential
K Rapedius and H J Korsch
J. Phys. B: At. Mol. Opt. Phys., Vol: 42, No: 4 , 2009
On the relation between steady-state currents and resonance states in molecular junctions
Maytal Caspary Toroker and Uri Peskin
J. Phys. B: At. Mol. Opt. Phys., Vol: 42, No: 4 , 2009
Stochastic final-state dynamics of widening entanglement—a possible description of quantum measurement
Karl-Erik Eriksson
J. Phys. B: At. Mol. Opt. Phys., Vol: 42, No: 8 , 2009