Yan Festschrift Collection

Journal

Theoretical Chemistry Accounts

For more than 60 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling.

Showing 1-23 of 23 articles

A tribute to Guosen Yan
Hua Guo
Daiqian Xie
Weitao Yang
Introduction 15 October 2014 Article: 1581
Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions
Xiaoli Gong
Liyao Zhu
R. Bruce King
Regular Article 14 October 2014 Article: 1585
How the molecular face and the interaction vary as H atom approach H₂ molecule
Dong-Xia Zhao
Zhong-Zhi Yang
Regular Article 23 September 2014 Article: 1574
Analysis of a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO
Zhifan Wang
Fan Wang
Regular Article 18 September 2014 Article: 1579
Testing exchange–correlation functionals at fractional electron numbers
Ali Malek
Degao Peng
Andrzej Holas
Regular Article Open access 07 September 2014 Article: 1559
Microwave and infrared spectra of CO–(pH₂)₂, CO–(oD₂)₂, and mixed CO–pH₂–He trimers
Xiao-Long Zhang
Hui Li
Pierre-Nicholas Roy
Regular Article 06 September 2014 Article: 1568
NO adsorption and transformation on the BaO surfaces from density functional theory calculations
Nai-Xia Lu
Jing-Cong Tao
Xin Xu
Regular Article 05 September 2014 Article: 1565
Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations
Yang Liu
Feng Li
Huai Sun
Regular Article 03 September 2014 Article: 1567
Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor
Lili Wang
Xin Che
Chengbu Liu
Regular Article 27 August 2014 Article: 1566
Numerical solution of solvent reorganization energy and its application in electron transfer reaction
Ting-Jun Bi
Mei-Jun Ming
Xiang-Yuan Li
Regular Article 27 August 2014 Article: 1557
Stereoselective inclusion mechanism of ketoprofen into β-cyclodextrin: insights from molecular dynamics simulations and free energy calculations
Mingsong Shi
Chunchun Zhang
Dingguo Xu
Regular Article 26 August 2014 Article: 1556
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
Minghui Yang
Regular Article 24 August 2014 Article: 1555
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
Dong H. Zhang
Regular Article 24 August 2014 Article: 1558
A new ab initio potential energy surface and infrared spectra for the He–CS₂ complex
Ting Yuan
Hua Zhu
Regular Article 13 August 2014 Article: 1537
Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb Si_xGe_1−x alloys
Nan Xia
Lan-Feng Yuan
Jinlong Yang
Regular Article 12 August 2014 Article: 1535
Electrostatic potentials of camptothecin and its analogues
Jianyong Lei
Yun Chen
Jiande Gu
Regular Article 12 August 2014 Article: 1542
Hemibond complexes between H₂S and free radicals (F, Cl, Br, and OH)
Benjamin Alday
Ryan Johnson
Hua Guo
Regular Article 12 August 2014 Article: 1540
Adsorption of water molecules on sodium chloride trimer
Cheng-Wen Liu
Gao-Lei Hou
Yi Qin Gao
Regular Article 12 August 2014 Article: 1550
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
Regular Article 09 August 2014 Article: 1549
The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions
Pei-Jie Guan
Wei-Hai Fang
Regular Article 09 August 2014 Article: 1532
First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal
Lili Lin
Xin Li
Yi Luo
Regular Article 06 August 2014 Article: 1551
State-to-state quantum dynamics of the N(⁴S) + C₂(\(\tilde{X}\) ¹Σ⁺) → CN(\(\tilde{X}\) ²Σ⁺) + C(³P) reaction
Xixi Hu
Changjian Xie
Daiqian Xie
Regular Article 08 July 2014 Article: 1529
DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
Mingjun Sun
Zexing Cao
Regular Article 05 July 2014 Article: 1531

Yan Festschrift Collection

Participating journal

Theoretical Chemistry Accounts

Articles

A tribute to Guosen Yan

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

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

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

Testing exchange–correlation functionals at fractional electron numbers

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

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

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

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

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

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

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

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

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

Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb Si_xGe_1−x alloys

Electrostatic potentials of camptothecin and its analogues

Hemibond complexes between H₂S and free radicals (F, Cl, Br, and OH)

Adsorption of water molecules on sodium chloride trimer

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

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

First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal

State-to-state quantum dynamics of the N(⁴S) + C₂(\(\tilde{X}\) ¹Σ⁺) → CN(\(\tilde{X}\) ²Σ⁺) + C(³P) reaction

DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells

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