Theory And Applications Of The Empirical Valence Bond Approach
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Theory And Applications Of The Empirical Valence Bond Approach
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Author : Fernanda Duarte
language : en
Publisher: John Wiley & Sons
Release Date : 2017-04-17
Theory And Applications Of The Empirical Valence Bond Approach written by Fernanda Duarte and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-04-17 with Science categories.
A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
Theory And Applications Of The Empirical Valence Bond Approach
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Author : Fernanda Duarte
language : en
Publisher: John Wiley & Sons
Release Date : 2017-02-10
Theory And Applications Of The Empirical Valence Bond Approach written by Fernanda Duarte and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-10 with Science categories.
A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
A Chemist S Guide To Valence Bond Theory
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Author : Sason S. Shaik
language : en
Publisher: John Wiley & Sons
Release Date : 2007-12-04
A Chemist S Guide To Valence Bond Theory written by Sason S. Shaik and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-12-04 with Science categories.
This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.
Chemical Reactivity
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Author : Savaş Kaya
language : en
Publisher: Elsevier
Release Date : 2023-05-15
Chemical Reactivity written by Savaş Kaya and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-15 with Science categories.
The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. - Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field - Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry - Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world
Polymers In Organic Electronics
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Author : Sulaiman Khalifeh
language : en
Publisher: Elsevier
Release Date : 2020-04-01
Polymers In Organic Electronics written by Sulaiman Khalifeh and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-01 with Technology & Engineering categories.
Polymers in Organic Electronics: Polymer Selection for Electronic, Mechatronic, and Optoelectronic Systems provides readers with vital data, guidelines, and techniques for optimally designing organic electronic systems using novel polymers. The book classifies polymer families, types, complexes, composites, nanocomposites, compounds, and small molecules while also providing an introduction to the fundamental principles of polymers and electronics. Features information on concepts and optimized types of electronics and a classification system of electronic polymers, including piezoelectric and pyroelectric, optoelectronic, mechatronic, organic electronic complexes, and more. The book is designed to help readers select the optimized material for structuring their organic electronic system.Chapters discuss the most common properties of electronic polymers, methods of optimization, and polymeric-structured printed circuit boards. The polymeric structures of optoelectronics and photonics are covered and the book concludes with a chapter emphasizing the importance of polymeric structures for packaging of electronic devices. - Provides key identifying details on a range of polymers, micro-polymers, nano-polymers, resins, hydrocarbons, and oligomers - Covers the most common electrical, electronic, and optical properties of electronic polymers - Describes the underlying theories on the mechanics of polymer conductivity - Discusses polymeric structured printed circuit boards, including their rapid prototyping and optimizing their polymeric structures - Shows optimization methods for both polymeric structures of organic active electronic components and organic passive electronic components
Advances In Physical Organic Chemistry
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Author : Ian Williams
language : en
Publisher: Academic Press
Release Date : 2019-10-25
Advances In Physical Organic Chemistry written by Ian Williams and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-10-25 with Science categories.
Advances in Physical Organic Chemistry, Volume 53, presents the latest reviews of recent work in physical organic chemistry. It provides a valuable source of information that is ideal not only for physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines. Chapters in this updated release include Theoretical models for activation and reaction energies in chemical reactions, Chiral induction in asymmetric dual catalysis, and The transition state. - Reviews the application of quantitative and mathematical methods to help readers understand chemical problems - Provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry - Covers organic, organometallic, bioorganic, enzymes and materials topics - Presents the only regularly published resource for reviews in physical organic chemistry - Written by authoritative experts who cover a wide range of topics that require a quantitative, molecular-level understanding of phenomena across a diverse range of disciplines
Reviews In Computational Chemistry Volume 29
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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2016-03-09
Reviews In Computational Chemistry Volume 29 written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-09 with Science categories.
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
Computational Approaches In Physics
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Author : Maria Fyta
language : en
Publisher: Morgan & Claypool Publishers
Release Date : 2016-11-01
Computational Approaches In Physics written by Maria Fyta and has been published by Morgan & Claypool Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-01 with Computers categories.
Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.
Reviews In Computational Chemistry Volume 20
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2004-08-16
Reviews In Computational Chemistry Volume 20 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-08-16 with Science categories.
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Computational Approaches To Protein Dynamics
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Author : Monika Fuxreiter
language : en
Publisher: CRC Press
Release Date : 2014-12-24
Computational Approaches To Protein Dynamics written by Monika Fuxreiter and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-12-24 with Science categories.
The Latest Developments on the Role of Dynamics in Protein FunctionsComputational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, an