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Essentials Of Computational Chemistry

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Essentials Of Computational Chemistry

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Author : Christopher J. Cramer
language : en
Publisher: John Wiley & Sons
Release Date : 2004-10-29

Essentials Of Computational Chemistry written by Christopher J. Cramer 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 2004-10-29 with Science categories.

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Essentials Of Computational Chemistry

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Author : Christopher J. Cramer
language : en
Publisher:
Release Date : 2002

Essentials Of Computational Chemistry written by Christopher J. Cramer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.

Essentials Of Computational Chemistry

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Author : Christopher J. Cramer
language : en
Publisher: John Wiley & Sons
Release Date : 2013-04-29

Computational Chemistry

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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-11-10

Computational Chemistry written by Errol G. Lewars and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-11-10 with Science categories.

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Practical Aspects Of Computational Chemistry V

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Author : Jerzy Leszczynski
language : en
Publisher: Springer Nature
Release Date : 2021-10-21

Practical Aspects Of Computational Chemistry V written by Jerzy Leszczynski and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-21 with Science categories.

This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.

Reviews In Computational Chemistry

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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2017-03-16

Reviews In Computational Chemistry 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 2017-03-16 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. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Computational Chemistry Methodology In Structural Biology And Materials Sciences

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Author : Tanmoy Chakraborty
language : en
Publisher: CRC Press
Release Date : 2017-10-03

Computational Chemistry Methodology In Structural Biology And Materials Sciences written by Tanmoy Chakraborty and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-03 with Science categories.

Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Computational Chemistry Reviews Of Current Trends Vol 10

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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2006-06-01

Computational Chemistry Reviews Of Current Trends Vol 10 written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-06-01 with Science categories.

There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied — not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.

Relativistic Quantum Chemistry

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Author : Markus Reiher
language : en
Publisher: John Wiley & Sons
Release Date : 2015-01-12

Relativistic Quantum Chemistry written by Markus Reiher 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 2015-01-12 with Science categories.

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrodinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativistic approaches are routinely implemented and applied in standard quantum chemical software packages. As it is essential for chemists and physicists to understand relativistic effects in molecules, the first edition of "Relativistic Quantum Chemistry - The fundamental Theory of Molecular Science" had set out to provide a concise, comprehensive, and complete presentation of this theory. This second edition expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants. A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field. In the second edition, more than 100 additional key references have been added - most of them considering the recent developments in the field. Thus, the book is a must-have for everyone entering the field, as well as for experienced researchers searching for a consistent review.

Modeling Marvels

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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-12-05

Modeling Marvels written by Errol G. Lewars and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-12-05 with Science categories.

The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.

Essentials Of Computational Chemistry

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