Communications in Computational Chemistry CiCC Volume 2, Number 1

Volume 2, Number 1

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

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

10.4208/cicc.2014.v2.n1.1

Commun. Comput. Chem., 2 (2014), pp. 1-8.

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The Velocity Gauge KFR Ionization Rates of H(2p_x), H(2p_y) and H(2p_z) Atom in the Linear Polarized Laser Field

Kun Fang, Jinfeng Zhao, Yongqing Li & Fengcai Ma

10.4208/cicc.2014.v2.n1.2

Commun. Comput. Chem., 2 (2014), pp. 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

10.4208/cicc.2014.v2.n1.3

Commun. Comput. Chem., 2 (2014), pp. 22-35.

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

Ezman Karabulut, Emine Aslan & Niyazi Bulut

10.4208/cicc.2014.v2.n1.4

Commun. Comput. Chem., 2 (2014), pp. 36-46.

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