Articles

• A Post-Processing Program for ReaxFF Simulation of Chemical Structural Model of Coal

  Hang Zhang, Guang-Yue Li, Feng Wang & Ying-Hua Liang

  1-8

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• The Velocity Gauge KFR Ionization Rates of H(2px), H(2py) and H(2pz) Atom in the Linear Polarized Laser Field

  Kun Fang, Jinfeng Zhao, Yongqing Li & Fengcai Ma

  9-21

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• DFT Study of the Catalytic Mechanism for Urethane Formation in the Presence of Basic Catalyst 1,4-Diazabicyclo[2.2.2]Octane

  Zhenhao Wen, Wei Hu, Xuhui Chi, Xiaoxuan Wang, Deyu Tian, Mingliang Wang, Jianhong Liu, Xingang Ma & Aimin Pang

  22-35

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• Quantum Wave Packet Dynamics of the N(2D)+H2 Reaction

  Ezman Karabulut, Emine Aslan & Niyazi Bulut

  36-46

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