Electronic spectra of EuF studied by a four-component relativistic configuration interaction method Shigeyoshi YamamotoHiroshi TatewakiHiroko Moriyama Regular Article 15 May 2012 Article: 1230
Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations Xiaomin WuGang YangLijun Zhou Letter 11 May 2012 Article: 1229
Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and Fe Charles W. Bauschlicher Jr.John W. Lawson Regular Article 13 May 2012 Article: 1228
Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system Bruna Clara De SimoneAngelo Domenico QuartaroloNino Russo Regular Article 08 May 2012 Article: 1225
Insights into conformational changes of procarboxypeptidase A and B from simulations: a plausible explanation for different intrinsic activity Jitrayut JitonnomAdrian J. Mulholland Regular Article 01 May 2012 Article: 1224
Methods of continuous translation of the origin of the current density revisited P. Lazzeretti Regular Article 29 April 2012 Article: 1222
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study Antonio MonariThibaut VeryXavier Assfeld Regular Article 25 April 2012 Article: 1221
A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water Rodrigo M. GesterHerbert C. GeorgSylvio Canuto Regular Article 04 May 2012 Article: 1220
Tuning of the anion–π interaction Antonio BauzáDavid QuiñoneroAntonio Frontera Regular Article 22 April 2012 Article: 1219
DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV–vis spectroscopy Anna AmatSimona FantacciFausto Elisei Regular Article 26 April 2012 Article: 1218
Core correlating basis functions for elements 31–118 Kenneth G. Dyall Regular Article 17 April 2012 Article: 1217
Ab initio parametrized polarizable force field for rutile-type SnO2 Wojciech MiillerGordon J. KearleyChris D. Ling Regular Article 17 April 2012 Article: 1216
Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach Marcus V. A. DamascenoBenedito J. Costa CabralKaline Coutinho Regular Article 22 April 2012 Article: 1214
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations Mohammad GoliShant Shahbazian Regular Article 29 April 2012 Article: 1208