Articles

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

  Yan Zhang

  109-117

  https://doi.org/10.4208/cicc.2013.v1.n2.1

  • Preview
  • Full PDF

  30276 2188

• The Stability of Substituted Benzylpentazoles

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

  118-123

  https://doi.org/10.4208/cicc.2013.v1.n2.2

  • Preview
  • Full PDF

  29459 2115

• 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

  https://doi.org/10.4208/cicc.2013.v1.n2.3

  • Preview
  • Full PDF

  29643 2161

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

  Weiwei Zhang, Xing Chen, WanZhen Liang & Yi Zhao

  132-144

  https://doi.org/10.4208/cicc.2013.v1.n2.4

  • Preview
  • Full PDF

  29367 2182

• 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

  https://doi.org/10.4208/cicc.2013.v1.n2.5

  • Preview
  • Full PDF

  29425 2055

• 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

  https://doi.org/10.4208/cicc.2013.v1.n2.6

  • Preview
  • Full PDF

  30190 2179

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

  Yong-Chang Han & Shu-Lin Cong

  171-180

  https://doi.org/10.4208/cicc.2013.v1.n2.7

  • Preview
  • Full PDF

  29463 2109

• 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

  https://doi.org/10.4208/cicc.2013.v1.n2.8

  • Preview
  • Full PDF

  29631 2136

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

  Xiang Zhang & Shuangshuang Liu

  191-203

  https://doi.org/10.4208/cicc.2013.v1.n2.9

  • Preview
  • Full PDF

  29762 2114