Geometries and stabilities of Ag n v (v = ±1, 0; n = 21–29) clusters Shu-Yao YanWei ZhangHong-Xing Zhang Regular Article 15 March 2012 Article: 1200
The DFT investigations of the electron injection in hydrazone-based sensitizers Abdullah G. Al-SehemiAhmad IrfanAbdullah M. Asiri Regular Article 14 March 2012 Article: 1199
The sphericity of the diverse 10-vertex polyhedra found in bare post-transition metal clusters: germanium clusters with interstitial magnesium atoms as model systems M. M. UţăD. CiolobocR. B. King Regular Article 13 March 2012 Article: 1196
The first solvation shell of Reichardt’s dye in ionic liquids: a semiempirical study Cinzia ChiappeChristian Silvio Pomelli Regular Article 02 March 2012 Article: 1195
Multiconfigurational study on the synchronous mechanisms of the ClO self-reaction leading to Cl or Cl2 Qingyong MengHua DongMing-Bao Huang Regular Article 02 March 2012 Article: 1194
Scalar-relativistic 5f-in-core pseudopotentials and core-polarization potentials for trivalent actinides: calibration calculations for Ac3+, Cm3+ and Lr3+ complexes Daniel WeißmannMichael Dolg Regular Article 03 March 2012 Article: 1193
Magnitude of CH/O interactions between carbohydrate and water Seiji TsuzukiTadafumi UchimaruMasuhiro Mikami Regular Article 03 March 2012 Article: 1192
Heuristic approaches to the optimization of acceptor systems in bulk heterojunction cells: a computational study Silvia CarlottoLaura OrianAntonino Polimeno Regular Article 10 March 2012 Article: 1191
Role of step sites on water dissociation on stoichiometric ceria surfaces Silvia FuenteMaría M. BrandaFrancesc Illas Regular Article 10 March 2012 Article: 1190
Adsorption of successive layers of H2 molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals Géraldine CilpaJonathan ColinGilberte Chambaud Regular Article 09 March 2012 Article: 1189
Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study José P. Cerón-CarrascoAlberto RequenaDenis Jacquemin Regular Article 10 March 2012 Article: 1188
Copper coordination to the putative cell binding site of angiogenin: a DFT investigation Luca BertiniMaurizio BruschiLuca De Gioia Regular Article 03 March 2012 Article: 1186
Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections P. DeclevaG. FronzoniM. Stener Regular Article 10 March 2012 Article: 1185
Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family Éric BrémondDiane PilardPietro Cortona Regular Article 11 March 2012 Article: 1184
Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde Philippe CarbonniereClaude Pouchan Regular Article 06 March 2012 Article: 1183
Computational modelling of de novo synthesis of Dibenzofuran: oxidative pathways of Pyrene and Benzodibenzofuran Ugo CosentinoDemetrio PiteaGiorgio Moro Regular Article 02 March 2012 Article: 1182
Franck–Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia Amedeo CapobiancoRaffaele BorrelliAndrea Peluso Regular Article 02 March 2012 Article: 1181
Basis set effects on Cu(I) coordination in Cu-ZSM-5: a computational study Simone MorpurgoGiuliano MorettiMario Bossa Regular Article 28 February 2012 Article: 1180
Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls Pedro J. SilvaMarta A. S. PerezM. J. Ramos Regular Article 02 March 2012 Article: 1179
Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution: a theoretical and experimental study Massimiliano AschiAndrea AmadeiRiccardo Po’ Regular Article 02 March 2012 Article: 1177
Toward design of high-performance optoelectronic materials: comparative theoretical studies on the photophysical and charge transport properties of fluorene-based compounds Guang-Yan SunShui-Xing WuZhong-Min Su Regular Article 04 March 2012 Article: 1176
Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: a computational study Manoj K. KesharwaniTusar BandyopadhyayBishwajit Ganguly Regular Article 28 February 2012 Article: 1175
A quantum chemical study on the free radical scavenging activity of tyrosol and hydroxytyrosol Annia GalanoJuan Raúl Alvarez-IdaboyManuel E. Medina Regular Article 02 March 2012 Article: 1173
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications Kenneth G. Dyall Regular Article 08 March 2012 Article: 1172
Decomplexation and complexation of alkali metal cations by a crown-ether-type podand in dichloromethane: a steered molecular dynamics study Mário ValenteSérgio Filipe SousaCristina Freire Regular Article 25 February 2012 Article: 1171
Coordinate reduction for exploring chemical reaction paths Adam B. BirkholzH. Bernhard Schlegel Regular Article 28 February 2012 Article: 1170
Numerical integration of atomic electron density with double exponential formula for density functional calculation Masaki MitaniYasunori Yoshioka Regular Article 28 February 2012 Article: 1169
Folding and thermodynamic studies of Trp-cage based on polarized force field Ye MeiCaiyi WeiDawei Zhang Letter 02 March 2012 Article: 1168
Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases Antonio De NicolaYing ZhaoGiuseppe Milano Regular Article 02 March 2012 Article: 1167
[Zn10(µ4-S)(µ3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study Francesco AvanziniMaurizio CasarinAndrea Vittadini Regular Article 02 March 2012 Article: 1166
Relativistic coupled cluster calculations of the electronic structure of KrH+, XeH+ and RnH+ Francesco FerranteGiampaolo BaroneDario Duca Regular Article 02 March 2012 Article: 1165
Research expedition of Prof. Eluvathingal D. Jemmis Prasad V. BharatamGernot FrenkingG. Narahari Sastry Editorial 15 March 2012 Article: 1164
Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations Fengyu LiYuan LiuZhongfang Chen Regular Article 02 March 2012 Article: 1163
A coarse-grained model for β-d-glucose based on force matching Sergiy MarkutsyaYana A. KholodMonica H. Lamm Regular Article 02 March 2012 Article: 1162
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional Jaebeom HanDonald G. TruhlarJiali Gao Regular Article 13 March 2012 Article: 1161
Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis Yoganjaneyulu KasettiPrasad V. Bharatam Regular Article 02 March 2012 Article: 1160
Polarization effects in protein–ligand calculations extend farther than the actual induction energy Pär Söderhjelm Regular Article 02 March 2012 Article: 1159
Molecular dynamics investigations of chlorine peroxide dissociation on a neural network ab initio potential energy surface Anh T. H. LeNam H. VuHung M. Le Regular Article 15 February 2012 Article: 1158
Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models Alessandro BiancardiRoberto CammiJacopo Tomasi Regular Article 18 February 2012 Article: 1157
Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy? Jean-Paul MalrieuHongjiang ZhangJing Ma Regular Article 19 February 2012 Article: 1156
Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis Albert PoaterLuigi Cavallo Regular Article 22 February 2012 Article: 1155
Theoretical investigation of molecular excited states in polar organic monolayers via an efficient embedding approach Aleksandrs TerentjevsEduardo FabianoFabio Della Sala Regular Article 17 February 2012 Article: 1154
Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations Brad A. BauerSandeep Patel Regular Article 02 March 2012 Article: 1153
How polarization damping affects ion solvation dynamics Elvira GuàrdiaAusias March CalvoMarco Masia Regular Article 19 February 2012 Article: 1152
A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes Samir MeskaldjiAbdellah ZaiterAbdou Boucekkine Regular Article 15 February 2012 Article: 1151
On the kinetics and thermodynamics of S–X (X = H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111) Madhavan JaccobGopalan RajaramanFederico Totti Regular Article 18 February 2012 Article: 1150
Hunting dimers Andrey Yu. RogachevPaul JerabekRoald Hoffmann Regular Article 21 February 2012 Article: 1149
Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set Afshan MohajeriMojtaba Alipour Regular Article 16 February 2012 Article: 1148
First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass Alfonso PedoneElisa GambuzziMaria Cristina Menziani Regular Article 15 February 2012 Article: 1147
