1005-281X
2012 Issue 6
Theoretical Study of the Mechanism of Methanol Steam Reforming over Pd/ZnO
Chen Zhaoxu1** Huang Yucheng1;2 He Xiang1
Chen Zhaoxu1** Huang Yucheng1;2 He Xiang1
..............page:873-878
..............page:879-885
Electronegativity Equalization
Yang Zhongzhi**
Yang Zhongzhi**
..............page:1038-1049
Elongation Method for Delocalized Nano-wires
Yuriko Aoki1;3* Feng Long Gu2;3*
Yuriko Aoki1;3* Feng Long Gu2;3*
..............page:886-909
Coherent Two Dimensional Infrared Spectroscopy of Proteins:Concepts and Simulations
Song Jian Zhuang Wei*
Song Jian Zhuang Wei*
..............page:1065-1081
Hierarchical Equations of Motion for Quantum Dissipation and Quantum Transport
Zheng Xiao1 Xu Ruixue1 Xu Jian2 Jin Jinshuang3 Hu Jie2;4 Yan Yijing1;2*
Zheng Xiao1 Xu Ruixue1 Xu Jian2 Jin Jinshuang3 Hu Jie2;4 Yan Yijing1;2*
..............page:1129-1152
State-to-State Reactive Scattering by Quantum Wavepacket Method
Sun Zhigang** Zhang Donghui**
Sun Zhigang** Zhang Donghui**
..............page:1153-1165
Enhanced Sampling Method in Molecular Simulations
Yang Lijiang1 Shao Qiang2 Gao Yiqin1**
Yang Lijiang1 Shao Qiang2 Gao Yiqin1**
..............page:1199-1213
..............page:1227
A Fragmentation Approach to Quantum Calculation of Large Molecular Systems
Mei Ye1 He Xiao1 Ji Changge1 Zhang Dawei2 Zhang John Z.H.1;3*
Mei Ye1 He Xiao1 Ji Changge1 Zhang Dawei2 Zhang John Z.H.1;3*
..............page:1058-1064
Theoretical Studies for Photodissociation Dynamics of Small Molecules
Jiang Bin Xie Daiqian**
Jiang Bin Xie Daiqian**
..............page:1120-1128
Recent Theoretical Progress on Photochemical Reactions at the Solid/Solution Interface
Li Yefei Liu Zhipan*
Li Yefei Liu Zhipan*
..............page:957-963
Many-Body Green’s Function Theory for the Study of Excited States
Ma Yuchen** Liu Chengbu
Ma Yuchen** Liu Chengbu
..............page:981-1000
Recent Developments in Radiationless Transitions
Niu Yingli1* Lin Chinkai2 Yang Ling3 Yu Jianguo4 He Rongxing5 Pang Ran6 Zhu Chaoyuan2*§ Hayashi Michitoshi7 Lin Sheng Hsien2§ Previous work in Institute of Chemistry Visiting scientist in Northwest University Visiting professor in Northwest University
Niu Yingli1* Lin Chinkai2 Yang Ling3 Yu Jianguo4 He Rongxing5 Pang Ran6 Zhu Chaoyuan2*§ Hayashi Michitoshi7 Lin Sheng Hsien2§ Previous work in Institute of Chemistry Visiting scientist in Northwest University Visiting professor in Northwest University
..............page:928-949
Computational Simulations of Zinc Enzyme:Challenges and Recent Advances
Wu Ruibo1 Cao Zexing2** Zhang Yingkai3**
Wu Ruibo1 Cao Zexing2** Zhang Yingkai3**
..............page:1175-1184
Computational Photochemistry
Liu Yajun**
Liu Yajun**
..............page:950-956
Accurate and Rapid Calculation of the Hydrogen Bond Strengths and Hydrogen Bonding Potential Energy Curves for the Hydrogen-Bonded Complexes Containing Peptide Amides and/or Nucleic Acid Bases
Huang Cuiying Li Yang Wang Changsheng**
Huang Cuiying Li Yang Wang Changsheng**
..............page:1214-1226
Highly Accurate Ab Initio Potential Energy Surface for Chemical Reactions
Zhang Chunfang1;2 Ma Haitao1 Bian Wensheng1**
Zhang Chunfang1;2 Ma Haitao1 Bian Wensheng1**
..............page:1082-1093
Structural Predictions and Photophysical Simulations for Materials
Lin Chensheng Cheng Wendan** Zhang Weilong Zhang Hao He Zhangzhen
Lin Chensheng Cheng Wendan** Zhang Weilong Zhang Hao He Zhangzhen
..............page:1185-1198
Stability Rule of Ⅲ-Ⅴ Polyhedral Clusters
Jia Jianfeng Wu Haishun**
Jia Jianfeng Wu Haishun**
..............page:1008-1022
Ab Initio Computational Method for Classical Valence Bond Theory
Su Peifeng Wu Wei**
Su Peifeng Wu Wei**
..............page:1001-1007
..............page:1094-1104
xu yan
jiang yuan sheng ma jing li shu hua
jiang yuan sheng ma jing li shu hua
..............page:871-872
Ab Initio Computation Based Design of Three-Dimensional Structures of Carbon Allotropes
Wu Menghao Dai Jun Zeng Xiaocheng*
Wu Menghao Dai Jun Zeng Xiaocheng*
..............page:1050-1057
A New Generation Density Functional XYG3
Zhang Igor Ying Xu Xin**
Zhang Igor Ying Xu Xin**
..............page:1023-1037
Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules
Zhenggang Lan1** Jiushu Shao2**
Zhenggang Lan1** Jiushu Shao2**
..............page:1105-1119
First-Principles Simulation of Soft X-Ray Spectroscopy
Hua Weijie1 Gao Bin2 Luo Yi3**; Department of Chemistry;University of Troms;N-9037 Troms;Norway; 3.National Synchrotron Radiation Laboratory and Hefei National Laboratory for Physical Sciences at the Microscale;University of Science and Technology of China;Hefei 230026;China)
Hua Weijie1 Gao Bin2 Luo Yi3**; Department of Chemistry;University of Troms;N-9037 Troms;Norway; 3.National Synchrotron Radiation Laboratory and Hefei National Laboratory for Physical Sciences at the Microscale;University of Science and Technology of China;Hefei 230026;China)
..............page:964-980
The Band Gap Problem:the State of the Art of First-Principles Electronic Band Structure Theory
Jiang Hong**
Jiang Hong**
..............page:910-927
Non-Condon Effect and Time-Dependent Wave-Packet Method on Electron Transfer
Zhang Weiwei Zhong Xinxin Si Yubing Zhao Yi**
Zhang Weiwei Zhong Xinxin Si Yubing Zhao Yi**
..............page:1166-1174
..............page:870