Extensive theoretical investigation: influence of the electrostatic environment on the I3 −···I3 − anion–anion interaction Ferdinand GroenewaldCatharine EsterhuysenJan Dillen Regular Article 02 October 2012 Article: 1281
A QM/MM study on the catalytic mechanism of pyruvate decarboxylase Qianqian HouJun GaoChengbu Liu Regular Article 29 September 2012 Article: 1280
O + C2H4 potential energy surface: lowest-lying singlet at the multireference level Aaron C. WestJoseph D. LynchTheresa L. Windus Regular Article 10 October 2012 Article: 1279
Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations E. FabianoF. Della Sala Regular Article 11 October 2012 Article: 1278
Geometry optimization for large systems by the elongation method Kai LiuTalgat InerbaevYuriko Aoki Regular Article 28 September 2012 Article: 1277
The influence of carbon dioxide cosolvent on solubility in poly(ethylene glycol) Michael T. HuberJohn M. Stubbs Regular Article 22 September 2012 Article: 1276
First-principle-based MD description of azobenzene molecular rods Silvio PipoloEnrico BenassiStefano Corni Regular Article 04 October 2012 Article: 1274
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces Tanguy Van RegemorterMaxime GuillaumeJérôme Cornil Regular Article 15 September 2012 Article: 1273
Binding free energy, energy and entropy calculations using simple model systems Balder LaiChris Oostenbrink Regular Article Open access 23 September 2012 Article: 1272
CompASM: an Amber-VMD alanine scanning mutagenesis plug-in João V. RibeiroNuno M. F. S. A. CerqueiraMaria João Ramos Regular Article 30 September 2012 Article: 1271