Computational chemistry :: theories, methods and applications /
Gespeichert in:
| Weitere Verfasser: | |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
New York :
Nova Science Publishers, Inc.,
[2014]
|
| Schriftenreihe: | Chemistry research and applications series.
|
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Beschreibung: | 1 online resource |
| Bibliographie: | Includes bibliographical references and index. |
| ISBN: | 9781633213692 1633213692 |
Internformat
MARC
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| 504 | |a Includes bibliographical references and index. | ||
| 588 | 0 | |a Print version record and CIP data provided by publisher. | |
| 505 | 0 | |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. | |
| 505 | 8 | |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. | |
| 505 | 8 | |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. | |
| 505 | 8 | |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. | |
| 505 | 8 | |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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| contents | 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. 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. 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. 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. 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. |
| ctrlnum | (OCoLC)888059560 |
| dewey-full | 541.0285 |
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| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
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| id | ZDB-4-EBA-ocn888059560 |
| illustrated | Not Illustrated |
| indexdate | 2024-11-27T13:26:09Z |
| institution | BVB |
| isbn | 9781633213692 1633213692 |
| language | English |
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| series | Chemistry research and applications series. |
| series2 | Chemistry research and applications |
| spelling | Computational chemistry : theories, methods and applications / Daria Bove, editor. New York : Nova Science Publishers, Inc., [2014] 1 online resource text txt rdacontent computer c rdamedia online resource cr rdacarrier Chemistry research and applications Includes bibliographical references and index. Print version record and CIP data provided by publisher. 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. 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. 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. 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. 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. Chemistry Data processing. http://id.loc.gov/authorities/subjects/sh2003006495 Cheminformatics. http://id.loc.gov/authorities/subjects/sh2003001403 Cheminformatics https://id.nlm.nih.gov/mesh/D000080911 Chimio-informatique. SCIENCE Chemistry Physical & Theoretical. bisacsh Cheminformatics fast Chemistry Data processing fast Bove, Daria, editor. has work: Computational chemistry (Text) https://id.oclc.org/worldcat/entity/E39PCGDQgf49WHdBgRvRM8rpfq https://id.oclc.org/worldcat/ontology/hasWork Print version: Computational chemistry. New York : Nova Science Publishers, Inc., [2014] 9781633213548 (DLC) 2014022559 Chemistry research and applications series. http://id.loc.gov/authorities/names/no2010013392 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=811132 Volltext |
| spellingShingle | Computational chemistry : theories, methods and applications / Chemistry research and applications series. 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. 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. 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. 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. 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. Chemistry Data processing. http://id.loc.gov/authorities/subjects/sh2003006495 Cheminformatics. http://id.loc.gov/authorities/subjects/sh2003001403 Cheminformatics https://id.nlm.nih.gov/mesh/D000080911 Chimio-informatique. SCIENCE Chemistry Physical & Theoretical. bisacsh Cheminformatics fast Chemistry Data processing fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh2003006495 http://id.loc.gov/authorities/subjects/sh2003001403 https://id.nlm.nih.gov/mesh/D000080911 |
| title | Computational chemistry : theories, methods and applications / |
| title_auth | Computational chemistry : theories, methods and applications / |
| title_exact_search | Computational chemistry : theories, methods and applications / |
| title_full | Computational chemistry : theories, methods and applications / Daria Bove, editor. |
| title_fullStr | Computational chemistry : theories, methods and applications / Daria Bove, editor. |
| title_full_unstemmed | Computational chemistry : theories, methods and applications / Daria Bove, editor. |
| title_short | Computational chemistry : |
| title_sort | computational chemistry theories methods and applications |
| title_sub | theories, methods and applications / |
| topic | Chemistry Data processing. http://id.loc.gov/authorities/subjects/sh2003006495 Cheminformatics. http://id.loc.gov/authorities/subjects/sh2003001403 Cheminformatics https://id.nlm.nih.gov/mesh/D000080911 Chimio-informatique. SCIENCE Chemistry Physical & Theoretical. bisacsh Cheminformatics fast Chemistry Data processing fast |
| topic_facet | Chemistry Data processing. Cheminformatics. Cheminformatics Chimio-informatique. SCIENCE Chemistry Physical & Theoretical. Chemistry Data processing |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=811132 |
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