1. Density fitting with auxiliary basis sets from Cholesky decompositions

   • Thomas Bondo Pedersen
   • Francesco Aquilante
   • Roland Lindh

   Overview 23 July 2009 Pages: 1 - 10

   

2. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

   • Pedro E. M. Lopes
   • Benoit Roux
   • Alexander D. MacKerell Jr

   Overview 08 August 2009 Pages: 11 - 28

3. The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study

   • L. L. Shi
   • T. Li
   • Zhongmin Su

   Regular Article 13 May 2009 Pages: 29 - 36

   

4. Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum

   • Amareshwar Kumar Rai
   • Weixin Fei
   • Zijing Lin

   Regular Article 17 May 2009 Pages: 37 - 47

   

5. Computational study of the substitution effect on the mechanism for phospha-Wittig reaction

   • Hsin-Yi Liao

   Regular Article 16 May 2009 Pages: 49 - 57

   

6. Hydrogen abstraction from CF₃CF₂CFH₂ and CF₃CFHCF₂H by OH radicals and Cl atoms: theoretical enthalpies and rate constants

   • Hong Gao
   • Ying Wang
   • Chia-Chung Sun

   Regular Article 31 May 2009 Pages: 59 - 70

   

7. Glutathione transferase A1-1: catalytic role of water

   • Daniel F. A. R. Dourado
   • Pedro Alexandrino Fernandes
   • Maria João Ramos

   Regular Article 02 June 2009 Pages: 71 - 83

   

8. A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions

   • Zeng-Xia Zhao
   • Chun-Yuan Hou
   • Chia-chung Sun

   Regular Article 24 May 2009 Pages: 85 - 93

   

9. Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space

   • Bartosz Trzaskowski
   • Ludwik Adamowicz

   Regular Article 29 May 2009 Pages: 95 - 103

   

10. Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH₂FCl

    • Xiu-Juan Jia
    • You-Jun Liu
    • Xiu-Mei Pan

    Regular Article 29 May 2009 Pages: 105 - 113

    

11. Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking

    • Ali Ebrahimi
    • Mostafa Habibi-Khorassani
    • Hamid Reza Masoodi

    Regular Article 29 May 2009 Pages: 115 - 122

    

12. Radical reaction HCNO + ³NH: a mechanistic study

    • Yan Li
    • Hui-ling Liu
    • Chia-chung Sun

    Regular Article 31 May 2009 Pages: 123 - 137

    

13. Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment

    • Fang-Fang Wang
    • Dong-Xia Zhao
    • Li-Dong Gong

    Regular Article 03 June 2009 Pages: 139 - 150