Search Results

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

  Guo-Hong Fan & Ke-Li Han

  2013-01-01

  29648 2165 Pages:124-131

• Insights into the Stability and Photophysical Properties of Expanded Porphyrins Through Theoretical Calculation

  Wei Wei, Zeng-Xia Zhao, Xiao-Li Sun, Xi Chen, Bin Hu, Wei Li

  2025-09-03

  2462 343 Pages:202-208

• Proton-Transfer and Photo-Deamination Reactive Mechanisms Studies of Amines Compounds

  Yunfan Yang, Yu zhao, Wei Shi, Qiang Guo & Yong-Qing Li

  2017-05-01

  25488 2162 Pages:37-45

• Change in Energy of Intermolecular Hydrogen Bonds Upon Excitation of Coumarin 120 in Water: A Combined Time-dependent Density Functional Theory/Effective Fragment Potential Study

  Mariyappa Ramegowda

  2018-08-15

  25026 3136 Pages:18-33

• TD-DFT Study on the pH Related and Site-Specific Quenching Mechanism of 6-Formylpterin

  Lei Liu & Dapeng Yang

  2014-02-01

  25570 1935 Pages:108-116

• A TD-DFT Study on Fluorescent Chemosensor for Fluoride Anion Based on Dipyrrolyl Derivatives

  Cai-Yun Lv, Li-Juan Sun, Bing-Qiang Wang, Cai-Yun Zhang & Jian Zhang

  2013-01-01

  25372 1785 Pages:282-296

• 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

  2013-02-06

  45977 2953 Pages:88-98

• Questionable Excited-State H-Atoms Transfer Mechanism for 7-Hydroxyquinoline•(NH$_3$)$_3$ Cluster

  Yu‐Hui Liu, Sheng‐Cheng Lan

  2013-02-06

  46331 2998 Pages:1-7