1. Preface

   • YuanSheng Jiang
   • Jing Ma

   EditorialNotes 05 December 2008 Pages: 1141 - 1141

2. Au-chin Tang — A prestigious scientist, outstanding educator and distinguished leader

   • Institute of Theoretical Chemistry of Jilin University
   • Hongxing Zhang

   OriginalPaper 05 December 2008 Pages: 1142 - 1145

3. The anharmonic effect study of coupled Morse oscillators for the unimolecular reaction

   • Li Yao
   • Sheng-Hsien Lin

   OriginalPaper 05 December 2008 Pages: 1146 - 1152

4. Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect

   • YingLi Niu
   • Qian Peng
   • ZhiGang Shuai

   OriginalPaper 05 December 2008 Pages: 1153 - 1158

5. Protonation effects on electron transport through diblock molecular junctions: A theoretical study

   • ZhenYu Li
   • Jing Huang
   • JinLong Yang

   OriginalPaper 05 December 2008 Pages: 1159 - 1165

6. Theoretical study on S₁(¹B_3u) state electronic structure and absorption spectrum of pyrazine

   • RongXing He
   • ChaoYuan Zhu
   • Sheng-Hsien Lin

   OriginalPaper 05 December 2008 Pages: 1166 - 1173

7. Density functional study of magnetic exchange of dinuclear manganese complexes with the heteropolymolyanion: [Mn^II ₂(Xⁿ⁺Mo₉O₃₃)₂]^2(n−10)− (X = P^V, As^V, Se^VI)

   • Liang Fang
   • Wei Guan
   • Lin Xu

   OriginalPaper 05 December 2008 Pages: 1174 - 1181

8. Hole polarons in poly(G)-poly(C) and poly(A)-poly(T) DNA molecules

   • Peng Cui
   • Jian Wu
   • ChengBu Liu

   OriginalPaper 05 December 2008 Pages: 1182 - 1186

9. A mechanistic study of CO removal on a small H-saturated platinum cluster

   • ChengGang Zhou
   • ShuJuan Yao
   • HanSong Cheng

   OriginalPaper 05 December 2008 Pages: 1187 - 1196

10. Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method

    • Jun Shen
    • Tao Fang
    • Shuhua Li

    OriginalPaper 05 December 2008 Pages: 1197 - 1202

11. Structural and electronic properties of single-walled carbon nanotubes adsorbed with 1-pyrenebutanoic acid, succinimidyl ester

    • WenJie Fan
    • RuiQin Zhang

    OriginalPaper 05 December 2008 Pages: 1203 - 1210

12. Theoretical studies on Ru(fppz)₂(CO)L (L = N-heterocyclic ligand): Electronic structure, absorption, phosphorescence, and solvatochromism

    • Tao Liu
    • Xin Zhou
    • HongXing Zhang

    OriginalPaper 05 December 2008 Pages: 1211 - 1220

13. Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

    • Xin Li
    • LiDong Gong
    • ZhongZhi Yang

    OriginalPaper 05 December 2008 Pages: 1221 - 1230

14. Substituent effect on the molecular stability, group interaction, detonation performance, and thermolysis mechanism of nitroamino-substituted cyclopentanes and cyclohexanes

    • Ling Qiu
    • XueDong Gong
    • HeMing Xiao

    OriginalPaper 05 December 2008 Pages: 1231 - 1245

15. Thermodynamics for nonequilibrium solvation and numerical evaluation of solvent reorganization energy

    • XiangYuan Li
    • JingBo Wang
    • FuCheng He

    OriginalPaper 05 December 2008 Pages: 1246 - 1256