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Guosen Yan

A Festschrift from Theoretical Chemistry Accounts

  • Book
  • © 2015

Overview

Editors:
  1. Hua Guo

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

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  2. Daiqian Xie

    1. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China

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    You can also search for this editor in PubMed   Google Scholar

  3. Weitao Yang

    1. Department of Chemistry, Duke University, Durham, USA

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  • Selected contributions from the journal Theoretical Chemistry Accounts
  • Now available in hardcover Written by experts
  • Includes supplementary material: sn.pub/extras

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 8)

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Table of contents (23 chapters)

  1. Front Matter

    Pages i-vi
    Download chapter 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
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Keywords

About this book

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.

Editors and Affiliations

  • 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

About the editors

Hua Guo · Daiqian Xie · Weitao Yang

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