Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method Eric R. PinnickCamilo E. CalderonFeng Wang Regular Article 19 February 2012 Article: 1146
Density-functional expansion methods: grand challenges Timothy J. GieseDarrin M. York Regular Article 21 February 2012 Article: 1145
Geometry, electronic structure, and magnetic ordering of iron–carbon nanoparticles M. V. RyzhkovB. Delley Regular Article 21 February 2012 Article: 1144
Including many-body effects in models for ionic liquids Mathieu SalanneBenjamin RotenbergPaul A. Madden Regular Article 17 February 2012 Article: 1143
The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene Giuliano AlagonaCaterina Ghio Regular Article 18 February 2012 Article: 1142
The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study Tiziana MarinoMaria C. MicheliniMarirosa Toscano Regular Article 22 February 2012 Article: 1141
Computational 19F NMR. 1. General features Giacomo SaielliRiccardo BiniAlessandro Bagno Regular Article 15 February 2012 Article: 1140
Atomic charges from IR intensity parameters: theory, implementation and application Alberto MilaniMatteo TommasiniChiara Castiglioni Regular Article 21 February 2012 Article: 1139
Automation of AMOEBA polarizable force field parameterization for small molecules Johnny C. WuGaurav ChattreePengyu Ren Regular Article 26 February 2012 Article: 1138
Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine Matthew J. L. MillsPaul L. A. Popelier Regular Article 18 February 2012 Article: 1137
Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials Takeshi NagataDmitri G. FedorovKazuo Kitaura Regular Article 25 February 2012 Article: 1136
A theoretical study on CH2N2 isomers: structure and energetics Cristina PuzzariniAlberto Gambi Regular Article 18 February 2012 Article: 1135
Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study Ankur Kanti GuhaBidisha KonwarAshwini K. Phukan Regular Article 22 February 2012 Article: 1134
Thermodynamic and stereochemical aspects of the polymerizability of glycolide and lactide Carlos AlemánOscar BertranHenry K. Hall Jr. Regular Article 16 February 2012 Article: 1133
A distributed point polarizable force field for carbon dioxide Fang-Fang WangRevati KumarKenneth D. Jordan Regular Article 02 March 2012 Article: 1132
A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives Tandabany C. DinadayalaneAyorinde HassanJerzy Leszczynski Regular Article 15 February 2012 Article: 1131
CL&P: A generic and systematic force field for ionic liquids modeling José N. Canongia LopesAgílio A. H. Pádua Regular Article 17 February 2012 Article: 1129
Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species Naziah B. JaufeerallyHassan H. AbdallahHenry F. Schaefer III Regular Article 10 March 2012 Article: 1127
O + C2H4 potential energy surface: excited states and biradicals at the multireference level Aaron C. WestJoseph D. LynchTheresa L. Windus Regular Article 15 February 2012 Article: 1123
Anharmonic treatment of vibrational resonance polyads—the diborane: a critical case for numerical methods Didier BegueClaude PouchanAbdessamad Benidar Regular Article 17 February 2012 Article: 1122
Theoretical studies of the effect of electron-withdrawing dicyanovinyl group on the electronic and charge-transport properties of fluorene-thiophene oligomers Qing-Xiu WuYun GengZhong-Min Su Regular Article 25 February 2012 Article: 1121
Variational grand-canonical electronic structure of Li+Li at ~104 K with second-order perturbation theory corrections Shlomit JacobiRoi Baer Regular Article 16 February 2012 Article: 1113
Mean-field cooperativity in chemical kinetics Aldo Di BiasioElena AgliariRaffaella Burioni Regular Article 17 February 2012 Article: 1104
Mechanistic and kinetic study the reaction of O(3P) + CH3CFCH2 Yunju ZhangJingyu SunRongshun Wang Regular Article 02 March 2012 Article: 1100
Potential of bifluorenylidene derivatives as nonfullerene small-molecule acceptor for heterojunction organic photovoltaics: a density functional theory study Guang-Yan SunHai-Bin LiZhong-Min Su Regular Article 04 March 2012 Article: 1099
Mg2+/Ca2+ binding to DNA bases: a quantum chemical method and ABEEMσπ/MM fluctuating charge model study Chun-Yang YuYang YuZhong-Zhi Yang Regular Article 07 March 2012 Article: 1098
Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding Jianlin ChenShaolin ChenHenry F. Schaefer III Regular Article 14 March 2012 Article: 1090