Guosen Yan

1. Front Matter

   Pages i-vi

   PDF

2. A tribute to Guosen Yan

   • Hua Guo, Daiqian Xie, Weitao Yang

   Pages 1-6

3. Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb \(\mathrm{Si}_{x}\mathrm{Ge}_{1-x}\) alloys

   • Nan Xia, Lan-Feng Yuan, Jinlong Yang

   Pages 7-11

4. A new ab initio potential energy surface and infrared spectra for the He – CS2 complex

   • Ting Yuan, Hua Zhu

   Pages 13-20

5. Testing exchange – correlation functionals at fractional electron numbers

   • Ali Malek, Degao Peng, Weitao Yang, Robert Balawender, Andrzej Holas

   Pages 21-27

6. Stereoselective inclusion mechanism of ketoprofen into β -cyclodextrin: insights from molecular dynamics simulations and free energy calculations

   • Mingsong Shi, Chunchun Zhang, Yani Xie, Dingguo Xu

   Pages 29-40

7. State-to-state quantum dynamics of the \(\text{N}(^4\text{S})+\text{C}_2(\tilde{X}^1\Sigma^{+})\;\rightarrow\;\text{CN}(\tilde{X}^{2}\Sigma^{+})+\text{C}(^3\text{P})\) reaction

   • Xixi Hu, Changjian Xie, Daiqian Xie

   Pages 41-47

8. Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: a computational study

   • Xin Yang, Pan Xu, Ying Xue

   Pages 49-57

9. Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor

   • Lili Wang, Xin Che, Huiliang Li, Jun Gao, Chengbu Liu

   Pages 59-66

10. The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions

    • Pei-Jie Guan, Wei-Hai Fang

    Pages 67-74

11. Analysis of a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO

    • Zhifan Wang, Fan Wang

    Pages 75-81

12. Electrostatic potentials of camptothecin and its analogues

    • Jianyong Lei, Yun Chen, Xuejun Feng, Jian Jin, Jiande Gu

    Pages 83-88

13. A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

    • Yan Wang, Jun Li, Hua Guo, Minghui Yang

    Pages 89-98

14. How the molecular face and the interaction vary as H atom approach H2 molecule

    • Dong-Xia Zhao, Zhong-Zhi Yang

    Pages 99-110

15. State-to-state quantum versus classical dynamics study of the OH + CO → H + CO₂ reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method

    • Shu Liu, Jun Chen, Bina Fu, Dong H. Zhang

    Pages 111-119

16. NO adsorption and transformation on the BaO surfaces from density functional theory calculations

    • Nai-Xia Lu, Jing-Cong Tao, Xin Xu

    Pages 121-134

17. Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers

    • Xiao-Long Zhang, Hui Li, Robert J. Le Roy, Pierre-Nicholas Roy

    Pages 135-147

18. Numerical solution of solvent reorganization energy and its application in electron transfer reaction

    • Ting-Jun Bi, Mei-Jun Ming, Hai-Sheng Ren, Jian-Yi Ma, Xiang-Yuan Li

    Pages 149-154

19. Adsorption of water molecules on sodium chloride trimer

    • Cheng-Wen Liu, Gao-Lei Hou, Wei-Jun Zheng, Yi Qin Gao

    Pages 155-164

20. Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations

    • Yang Liu, Feng Li, Huai Sun

    Pages 165-175

In this Festschrift dedicated to the 85th birthday of Professor Guosen Yan, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

• Ab Initio Molecular Dynamics Simulations
• Anisotropic Charge Transport
• CASPT2 Studies
• CASSCF Studies
• Free Energy Calculations
• Guosen Yan Festschrift

• Department Chemistry and Chemical Biology, University of New Mexico, Albuquerque, USA

  Hua Guo

• School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China

  Daiqian Xie

• Department of Chemistry, Duke University, Durham, USA

  Weitao Yang

Hua Guo · Daiqian Xie · Weitao Yang

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