Computing Methods In Quantum Organic Chemistry
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Computational Organic Chemistry
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Author : Steven M. Bachrach
language : en
Publisher: John Wiley & Sons
Release Date : 2014-04-07
Computational Organic Chemistry written by Steven M. Bachrach 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 2014-04-07 with Science categories.
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Computing Methods In Quantum Organic Chemistry
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Author : H. H. Greenwood
language : en
Publisher: John Wiley & Sons
Release Date : 1972
Computing Methods In Quantum Organic Chemistry written by H. H. Greenwood 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 1972 with Science categories.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08
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 2007-05-08 with Science categories.
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. 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 Hückel 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.
Computing Methods In Quantum Organic Chemistry
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Author : Joy Paul Guilford
language : en
Publisher:
Release Date : 1972
Computing Methods In Quantum Organic Chemistry written by Joy Paul Guilford and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1972 with categories.
Computing Methods In Quantum Organic Chemistry
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Author : A. H. Greenwood
language : en
Publisher:
Release Date : 1972
Computing Methods In Quantum Organic Chemistry written by A. H. Greenwood and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1972 with categories.
Computational Organic Chemistry
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Author : Steven M. Bachrach
language : en
Publisher: John Wiley & Sons
Release Date : 2007-07-27
Computational Organic Chemistry written by Steven M. Bachrach 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 2007-07-27 with Science categories.
"[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry." -Christopher J. Cramer, author of Essentials ofComputational Chemistry: Theories and Models Computational Organic Chemistry provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. With a focus on methodologies, this unique resource: * Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more * Features sidebars that offer a personal look at some of the leading practitioners in the field * Conveys the strengths and limitations of each method, so that readers develop a feel for the correct "tool" to use in the context of a specific problem * Further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles at www.trinity.edu/sbachrac/coc/ This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry.
Quantum Medicinal Chemistry
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Author : Paolo Carloni
language : de
Publisher: John Wiley & Sons
Release Date : 2006-03-06
Quantum Medicinal Chemistry written by Paolo Carloni 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 2006-03-06 with Science categories.
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.
Computational Chemistry Methods
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Author : Ponnadurai Ramasami
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-08-10
Computational Chemistry Methods written by Ponnadurai Ramasami and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-10 with Science categories.
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Computational Advances In Organic Chemistry Molecular Structure And Reactivity
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Author : Cemil Ögretir
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Advances In Organic Chemistry Molecular Structure And Reactivity written by Cemil Ögretir 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 2012-12-06 with Science categories.
The lecturers as well as the participants came from varied scientific backgrOlUldsfor the NATO -Advanced Study Institute (ASDheld atAltinoluk, Edremit. Turkey during the period of July 31 -August 12 1989. The lecturers were University Professors from the USA, Canada, England, C'-.ermany, France and Spain and they covered a broad spectrwn of specialities from methodology t.o appications. On the other hand students coming from the various NATO countries arrived with an inhomogeneous background to absorb the broad spectnUIl of material covered by the lecturers. However, by the end of the two week period of the ASI, that initial difference in scientific background had been reduced substantially . The lecturers had covered subject matters from the most fundamental to the most applied aspects of theoretical and computational organic chemistry. The lectures were argnmented with tutorial sessions and computational laboratory led by a small group of carefnlly selected tutors. Overall, this NATO -ASI was a ~at success and the Editors are hopeful that the present volume will communicate the scientific success and will radiate the intellectual spirit of the meeting.
Linear Scaling Techniques In Computational Chemistry And Physics
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Author : Robert Zaleśny
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-03-21
Linear Scaling Techniques In Computational Chemistry And Physics written by Robert Zaleśny 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 2011-03-21 with Science categories.
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.