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Vol. 1 (2013), Issue 2

Vol. 1 (2013), Issue 2

Journal Issue

Year:    2013

Communications in Computational Chemistry, Vol. 1 (2013)

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

Journal Article

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

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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

Journal Article

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

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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

Journal Article

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

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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

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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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Cooperative Excited-State Hydrogen Bond Strengthening and Weakening and Concerted Excited-State Proton Transfer and Twisted Intramolecular Charge Transfer of Thiazolidinedione Derivatives in Solution

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Cooperative Excited-State Hydrogen Bond Strengthening and Weakening and Concerted Excited-State Proton Transfer and Twisted Intramolecular Charge Transfer of Thiazolidinedione Derivatives in Solution

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 181–190

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Mechanism of CO<sub>2</sub> Activation by (PNN)Ru(H)(CO) Complex

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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

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