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|a Computational chemistry :
|b theories, methods and applications /
|c Daria Bove, editor.
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|a New York :
|b Nova Science Publishers, Inc.,
|c [2014]
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|a Chemistry research and applications
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|a Includes bibliographical references and index.
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|a COMPUTATIONAL CHEMISTRY: THEORIES, METHODS AND APPLICATIONS; COMPUTATIONAL CHEMISTRY: THEORIES, METHODS AND APPLICATIONS; Library of Congress Cataloging-in-Publication Data; Contents; Preface; Chapter 1: Protein Kinase-Targeting Drug Discovery and Design: Computational Chemistry As an Indispensable Tool; Abstract; 1. Introduction; 2. Binding Site Identification; 3. Virtual Screening; 3.1. Pharmacophore; 3.2. Molecular Docking; 3.2.1. Search Algorithm; 3.2.2. Scoring Functions; 4. Molecular Dynamics; 5. Examples of Success; Conclusion; References.
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|a Chapter 2: Computational Chemistry Investigation of UV FiltersAbstract; 1. Introduction; 2. Computational Studies on UVF-DP; 2.1. Cinnamates; 2.2. Camphors; 2.3. Benzophenones; 2.4. Dibenzoylmethanes; 2.5. Benzimidazoles; Conclusion; References; Chapter 3: Using the Network Simulation Method to Study Ionic Transport Processes in Electrochemical Cells; Abstract; 1. Introduction; 2. Theoretical Description; 3. The Network Model; 4. Results and Discussion; 4.1. Chronoamperometric Response; 4.2. Linear Sweep Voltammetry; 4.3. Chronopotentiometric Response; 4.4. Electrochemical Impedance.
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|a ConclusionAppendix A; References; Chapter 4: Molecular Simulation of Electron Beam Nanofabrication; 1Graduate School of Engineering, Osaka Prefecture University, Sakai, Japan; 2National Institute of Technology, Toyama, Japan; Abstract; 1. Introduction; 2. Methodology; 3. Simulation Results; 3.1. Carbon Nanomaterials; 3.1.1. Electron Irradiation Damages; 3.1.2. Electron Beam Fabrication; 3.1.3. Nanomechanics; 3.2. Polymer Materials; 3.2.1. Electron Beam Lithography; 3.2.2. Pattern Shrinkage in Scanning Electron Microscopy; 3.3. Silicon Oxide; Conclusion; Acknowledgment; References.
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|a Chapter 5: Interpretation of Chiral Ordering of Hybrid System of Several AZO Dyes and Chiral Schiff Base Co(II) Complex Induced by Circularly Polarized LightDepartment of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku Tokyo, Japan; Abstract; Introduction; Experimental Section; Materials; Preparations of Bis (N-R-2-Phenlypropyl-Salicydenaminato) Cobalt(II) (Co); Preparations of Hybrid Materials; Physical Measurements; Computational Methods; Results and Discussion; Computational Results; Linearly Polarized UV Light-Induced Molecular Arrangement.
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|a Linearly Polarized UV Light-Induced Molecular Arrangement for AZ+Co+PMMACircularly Polarized UV Light-Induced Molecular Arrangement; Examination of the Optical Rotation Strength by Coupled Oscillator Model; Conclusion; Acknowledgment; References; Chapter 6: A General Procedure for a Priori Calculation of Thermochemical Properties of Organic Molecules and Free Radicals; Abstract; Introduction; Theoretical Background; First Approximation (RRHO); Higher Approximation: Hindered Internal Rotation; Occurrence of Multiple Conformations: Entropy of Mixing Correction; Computational Procedure.
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|a Chemistry
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|t Computational chemistry.
|d New York : Nova Science Publishers, Inc., [2014]
|z 9781633213548
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