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Vol. 1 No. 1 (2013)
Vol. 1 No. 1 (2013)
open access
Published:
2013-02-06
Articles
Preface to the Guo-Zhong He Festschrift
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Questionable Excited-State H-Atoms Transfer Mechanism for 7-Hydroxyquinoline•(NH$_3$)$_3$ Cluster
Yu‐Hui Liu, Sheng‐Cheng Lan
1-7
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Computational Study of the Photolysis of Salicylic Acid in the α C-O Bond Fission
Can‐Hua Zhou, Zhe Shi, Jing‐Wei Guo, Yu‐Qi Jin
8-14
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Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H+LiH+→Li++H2 Reaction
Tiangang Yang, Jiuchuang Yuan, Dahai Cheng, Maodu Chen
15-26
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First-Principles Investigation of Li+-Doped Conjugated Microporous Polymer as a Potential Hydrogen Storage Medium
Rui‐Feng Lu, An Li, Wei‐Qiao Deng
27-39
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An Investigation of Electronic Nonadiabaticity in the D+HBr and H+DBr Reaction on New Diabatic Potential Energy Surfaces
Ai‐Jie Zhang, Jian‐Feng Jia, Hai‐Shun Wu
40-51
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Role of Excited States in Asymmetric Harmonic Emission
Liqiang Feng, Tianshu Chu
52-62
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Five New Ab Initio Potential Energy Surfaces for the O(3P,1D)+H2 System
Pei‐Yu Zhang, Shuang‐Jiang Lv
63-71
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DFT Study of Binding Energies Between Acetohydroxyacid Synthase and Its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model
Miao Chen, Haipeng Yang, Xiaoxiong Lin, Yantao Chen, Mingliang Wang, Jianhong Liu
72-87
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Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction
Guang-Yue Li, Yue-Hua Li, Hang Zhang, Guang-Hua Cui
88-98
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Collision Energies Effect on Cross Sections and Product Alignments for the D+DS Reaction
Yahui Guo, Fengyun Zhang, Hongzhang Ma
99-108
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