Articles

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

  Yan Zhang

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  30386 2235 Pages:109-117

• The Stability of Substituted Benzylpentazoles

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

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  29562 2169 Pages:118-123

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

  Guo-Hong Fan & Ke-Li Han

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  29787 2206 Pages:124-131

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

  Weiwei Zhang, Xing Chen, WanZhen Liang & Yi Zhao

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  29468 2242 Pages:132-144

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

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

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  29545 2092 Pages:145-151

• 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

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  30314 2226 Pages:152-170

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

  Yong-Chang Han & Shu-Lin Cong

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  29588 2140 Pages:171-180

• 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

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  29775 2179 Pages:181-190

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

  Xiang Zhang & Shuangshuang Liu

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  29890 2159 Pages:191-203