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Electrostatic Interaction of the Electrostatic-Embedding and Mechanical-Embedding Schemes for QM/MM Calculations
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 109–117
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The Stability of Substituted Benzylpentazoles
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 118–123
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Efficient Implementation of Time-Dependent Density Functional-Based Tight-Bind Method on Multi-Core and GPU System
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 124–131
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Electron Transfer Pathways in the Z-Schematic Donor-Donor-Acceptor Organic Solar Cells
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 132–144
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Electronic Transport Behavior of the Closed and Open-Shell Forms of Polychlorotrimethylphenyl
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 145–151
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Incorporation of Thiadiazole Derivatives as π-Spacer to Construct Efficient Metal-Free Organic Dye Sensitizers for Dye-Sensitized Solar Cells: A Theoretical Study
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 152–170
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Quasiclassical Trajectory Calculations of the Photodissociation of CH<sub>3</sub>CHO: The HCCH + H<sub>2</sub>O Product Channel
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 171–180
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Mechanism of CO<sub>2</sub> Activation by (PNN)Ru(H)(CO) Complex
Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 191–203