Articles

• Electrostatic Interaction of the Electrostatic-Embedding and Mechanical-Embedding Schemes for QM/MM Calculations

  Yan Zhang

  109-117

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• The Stability of Substituted Benzylpentazoles

  Xiao-Fang Chen, Jian-Hua Bu, Tao Yu, Wei-Peng Lai & Zhong-Xue Ge

  118-123

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• Efficient Implementation of Time-Dependent Density Functional-Based Tight-Bind Method on Multi-Core and GPU System

  Guo-Hong Fan & Ke-Li Han

  124-131

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• Electron Transfer Pathways in the Z-Schematic Donor-Donor-Acceptor Organic Solar Cells

  Weiwei Zhang, Xing Chen, WanZhen Liang & Yi Zhao

  132-144

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• Electronic Transport Behavior of the Closed and Open-Shell Forms of Polychlorotrimethylphenyl

  Jing-Fen Zhao, Chuan-Lu Yang, Jie-Ma & Mei-Shan Wang

  145-151

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• Incorporation of Thiadiazole Derivatives as π-Spacer to Construct Efficient Metal-Free Organic Dye Sensitizers for Dye-Sensitized Solar Cells: A Theoretical Study

  Wenjie Fan & Wei-qiao Deng

  152-170

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• Quasiclassical Trajectory Calculations of the Photodissociation of CH3CHO: The HCCH + H2O Product Channel

  Yong-Chang Han & Shu-Lin Cong

  171-180

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• Cooperative Excited-State Hydrogen Bond Strengthening and Weakening and Concerted Excited-State Proton Transfer and Twisted Intramolecular Charge Transfer of Thiazolidinedione Derivatives in Solution

  Dandan Wang & Guang-Jiu Zhao

  181-190

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• Mechanism of CO2 Activation by (PNN)Ru(H)(CO) Complex

  Xiang Zhang & Shuangshuang Liu

  191-203

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