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Vol. 1 (2013), Issue 1

Vol. 1 (2013), Issue 1

Journal Issue

Year:    2013

Communications in Computational Chemistry, Vol. 1 (2013)

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Preface to the Guo-Zhong He Festschrift

Journal Article

Preface to the Guo-Zhong He Festschrift

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : p. 0

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

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

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 1–7

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Computational Study of the Photolysis of Salicylic Acid in the α C-O Bond Fission

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Computational Study of the Photolysis of Salicylic Acid in the α C-O Bond Fission

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 8–14

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Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H+LiH<sup>+</sup>→Li<sup>+</sup>+H<sub>2</sub> Reaction

Journal Article

Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H+LiH<sup>+</sup>→Li<sup>+</sup>+H<sub>2</sub> Reaction

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 15–26

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First-Principles Investigation of Li<sup>+</sup>-Doped Conjugated Microporous Polymer as a Potential Hydrogen Storage Medium

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First-Principles Investigation of Li<sup>+</sup>-Doped Conjugated Microporous Polymer as a Potential Hydrogen Storage Medium

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 27–39

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An Investigation of Electronic Nonadiabaticity in the D+HBr and H+DBr Reaction on New Diabatic Potential Energy Surfaces

Journal Article

An Investigation of Electronic Nonadiabaticity in the D+HBr and H+DBr Reaction on New Diabatic Potential Energy Surfaces

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 40–51

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Role of Excited States in Asymmetric Harmonic Emission

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Role of Excited States in Asymmetric Harmonic Emission

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 52–62

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Five New Ab Initio Potential Energy Surfaces for the O(<sup>3</sup><em>P</em>,<sup>1</sup><em>D</em>)+H<sub>2</sub> System

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Five New Ab Initio Potential Energy Surfaces for the O(<sup>3</sup><em>P</em>,<sup>1</sup><em>D</em>)+H<sub>2</sub> System

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 63–71

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DFT Study of Binding Energies Between Acetohydroxyacid Synthase and Its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model

Journal Article

DFT Study of Binding Energies Between Acetohydroxyacid Synthase and Its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 72–87

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Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

Journal Article

Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 88–98

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Collision Energies Effect on Cross Sections and Product Alignments for the D+DS Reaction

Journal Article

Collision Energies Effect on Cross Sections and Product Alignments for the D+DS Reaction

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 99–108

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