Density fitting with auxiliary basis sets from Cholesky decompositions Thomas Bondo PedersenFrancesco AquilanteRoland Lindh Overview 23 July 2009 Pages: 1 - 10
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications Pedro E. M. LopesBenoit RouxAlexander D. MacKerell Jr Overview 08 August 2009 Pages: 11 - 28
The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study L. L. ShiT. LiZhongmin Su Regular Article 13 May 2009 Pages: 29 - 36
Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum Amareshwar Kumar RaiWeixin FeiZijing Lin Regular Article 17 May 2009 Pages: 37 - 47
Computational study of the substitution effect on the mechanism for phospha-Wittig reaction Hsin-Yi Liao Regular Article 16 May 2009 Pages: 49 - 57
Hydrogen abstraction from CF3CF2CFH2 and CF3CFHCF2H by OH radicals and Cl atoms: theoretical enthalpies and rate constants Hong GaoYing WangChia-Chung Sun Regular Article 31 May 2009 Pages: 59 - 70
Glutathione transferase A1-1: catalytic role of water Daniel F. A. R. DouradoPedro Alexandrino FernandesMaria João Ramos Regular Article 02 June 2009 Pages: 71 - 83
A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions Zeng-Xia ZhaoChun-Yuan HouChia-chung Sun Regular Article 24 May 2009 Pages: 85 - 93
Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space Bartosz TrzaskowskiLudwik Adamowicz Regular Article 29 May 2009 Pages: 95 - 103
Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl Xiu-Juan JiaYou-Jun LiuXiu-Mei Pan Regular Article 29 May 2009 Pages: 105 - 113
Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking Ali EbrahimiMostafa Habibi-KhorassaniHamid Reza Masoodi Regular Article 29 May 2009 Pages: 115 - 122
Radical reaction HCNO + 3NH: a mechanistic study Yan LiHui-ling LiuChia-chung Sun Regular Article 31 May 2009 Pages: 123 - 137
Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment Fang-Fang WangDong-Xia ZhaoLi-Dong Gong Regular Article 03 June 2009 Pages: 139 - 150