Computational study of the ground state properties of iodine and polyiodide ions Abu Md AsaduzzamanGeorg Schreckenbach Regular Article 27 November 2008 Pages: 119 - 125
On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components Bartłomiej SkwaraWojciech BartkowiakDaniel Luiz Da Silva Regular Article 06 December 2008 Pages: 127 - 136
On the relation between the non-adiabatic vibrational reduced mass and the electric dipole moment gradient of a diatomic molecule Hanna KjærStephan P. A. Sauer Regular Article 09 December 2008 Pages: 137 - 143
Circular dichroism of some high-symmetry chiral molecules: B3LYP and SAOP calculations Carl TrindleZikri Altun Regular Article 09 December 2008 Pages: 145 - 155
A quantum mechanics study on the reaction mechanism of chalcone formation from p-coumaroyl-CoA and malonyl-CoA catalyzed by chalcone synthase Dai-lin LiQing-chuan ZhengHong-xing Zhang Regular Article 16 December 2008 Pages: 157 - 166
A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases Yanyan ZhuYan WangChang-Guo Zhan Regular Article 10 January 2009 Pages: 167 - 178
Density functional study of the influence of C5 cytosine substitution in base pairs with guanine Adam MoserRebecca GuzaDarrin M. York Regular Article 24 December 2008 Pages: 179 - 188
A theoretical study on photodissociation of the A state of the H2S+ ion Hai-Bo ChangMing-Bao Huang Regular Article 19 December 2008 Pages: 189 - 196
A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps Michael HanrathAnna Engels-Putzka Regular Article 27 December 2008 Pages: 197 - 206
Theoretical mechanistic study on the radical-molecule reaction of CH2Br/CHBrCl with NO2 Xiu-Juan JiaXiu-Mei PanRong-Shun Wang Regular Article 30 December 2008 Pages: 207 - 216
Theoretical study on the two-dimensional second-order nonlinear optical properties: a series of charge-transfer covalently bonded organoimido derived hexamolybdate complexes Y. L. SiC. G. LiuZ. M. Su Regular Article 08 January 2009 Pages: 217 - 226
