Highlights in Theoretical Chemistry - Guosen Yan
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23

(FIVE YEARS 0)

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1

(FIVE YEARS 0)

Published By Springer Berlin Heidelberg

9783662478448, 9783662478455

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A tribute to Guosen Yan

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_1 ◽

2015 ◽

pp. 1-6

Author(s):

Hua Guo ◽

Daiqian Xie ◽

Weitao Yang

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Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_23 ◽

2014 ◽

pp. 201-209

Author(s):

Xiaoli Gong ◽

Liyao Zhu ◽

Jing Yang ◽

Xiumin Gao ◽

Yaoming Xie ◽

...

Keyword(s):

Iron Carbonyl ◽

Binuclear Complexes

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_13 ◽

2014 ◽

pp. 99-110

Author(s):

Dong-Xia Zhao ◽

Zhong-Zhi Yang

Keyword(s):

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_10 ◽

2014 ◽

pp. 75-81

Author(s):

Zhifan Wang ◽

Fan Wang

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

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Testing exchange – correlation functionals at fractional electron numbers

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_4 ◽

2014 ◽

pp. 21-27

Author(s):

Ali Malek ◽

Degao Peng ◽

Weitao Yang ◽

Robert Balawender ◽

Andrzej Holas

Keyword(s):

Exchange Correlation

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_16 ◽

2014 ◽

pp. 135-147

Author(s):

Xiao-Long Zhang ◽

Hui Li ◽

Robert J. Le Roy ◽

Pierre-Nicholas Roy

Keyword(s):

Infrared Spectra

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_15 ◽

2014 ◽

pp. 121-134

Author(s):

Nai-Xia Lu ◽

Jing-Cong Tao ◽

Xin Xu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

No Adsorption ◽

Functional Theory

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_19 ◽

2014 ◽

pp. 165-175

Author(s):

Yang Liu ◽

Feng Li ◽

Huai Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_8 ◽

2014 ◽

pp. 59-66

Author(s):

Lili Wang ◽

Xin Che ◽

Huiliang Li ◽

Jun Gao ◽

Chengbu Liu

Keyword(s):

Theoretical Study ◽

Molecular Motor ◽

Working Mechanism

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

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_17 ◽

2014 ◽

pp. 149-154

Author(s):

Ting-Jun Bi ◽

Mei-Jun Ming ◽

Hai-Sheng Ren ◽

Jian-Yi Ma ◽

Xiang-Yuan Li

Keyword(s):

Electron Transfer ◽

Numerical Solution ◽

Transfer Reaction ◽

Reorganization Energy ◽

Electron Transfer Reaction ◽

Solvent Reorganization Energy

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