Computational Organic Chemistry

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Computational Organic Chemistry

Author : Steven M. Bachrach
Publisher : John Wiley & Sons
ISBN 13 : 1118291921
Total Pages : 653 pages
Book Rating : 4.1/5 (182 download)

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Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach

Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Organic Chemistry

Author : Steven M. Bachrach
Publisher : John Wiley & Sons
ISBN 13 : 1118671228
Total Pages : 653 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach

Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-03-03 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Essentials of Computational Chemistry

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.1/5 (187 download)

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Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer

Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

A Laboratory Book of Computational Organic Chemistry

Author : Warren J. Hehre
Publisher :
ISBN 13 : 9780964349551
Total Pages : 291 pages
Book Rating : 4.3/5 (495 download)

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Book Synopsis A Laboratory Book of Computational Organic Chemistry by : Warren J. Hehre

Download or read book A Laboratory Book of Computational Organic Chemistry written by Warren J. Hehre and published by . This book was released on 1998 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Applied Theoretical Organic Chemistry

Author : Dean J Tantillo
Publisher : World Scientific
ISBN 13 : 1786344106
Total Pages : 622 pages
Book Rating : 4.7/5 (863 download)

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Book Synopsis Applied Theoretical Organic Chemistry by : Dean J Tantillo

Download or read book Applied Theoretical Organic Chemistry written by Dean J Tantillo and published by World Scientific. This book was released on 2018-03-08 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)

Theoretical Organic Chemistry

Author : C. Párkányi
Publisher : Elsevier
ISBN 13 : 0080542727
Total Pages : 637 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Theoretical Organic Chemistry by : C. Párkányi

Download or read book Theoretical Organic Chemistry written by C. Párkányi and published by Elsevier. This book was released on 1997-12-09 with total page 637 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry, and physical organic chemistry. The objective in this volume has been to provide a cross-section of a number of interesting topics in theoretical organic chemistry, starting with a detailed account of the historical development of this discipline and including topics devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.

Computational Quantum Chemistry

Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
ISBN 13 : 1782625860
Total Pages : 252 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Computational Quantum Chemistry by : Joseph J W McDouall

Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Energetic Materials

Author :
Publisher : Elsevier
ISBN 13 : 0080530907
Total Pages : 487 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Energetic Materials by :

Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-25 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field

Computational Chemistry

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Chemistry by : Errol G. Lewars

Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Photochemistry

Author : Massimo Olivucci
Publisher : Elsevier
ISBN 13 : 0080455190
Total Pages : 369 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Computational Photochemistry by : Massimo Olivucci

Download or read book Computational Photochemistry written by Massimo Olivucci and published by Elsevier. This book was released on 2005-10-20 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials. * Provides an overview of computational photochemistry, dealing with principles and applications* Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials* Written by experts in computational photochemistry

The Crystalline States of Organic Compounds

Author : Angelo Gavezzotti
Publisher : Elsevier
ISBN 13 : 0128237481
Total Pages : 304 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis The Crystalline States of Organic Compounds by : Angelo Gavezzotti

Download or read book The Crystalline States of Organic Compounds written by Angelo Gavezzotti and published by Elsevier. This book was released on 2021-11-25 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. Condenses theoretical information and practical methods in a single resource Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations Includes a large number of worked examples and tutorials, with extensive graphics and multimedia

Organic Stereochemistry

Author : Hua-Jie Zhu
Publisher : John Wiley & Sons
ISBN 13 : 3527338225
Total Pages : 336 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Organic Stereochemistry by : Hua-Jie Zhu

Download or read book Organic Stereochemistry written by Hua-Jie Zhu and published by John Wiley & Sons. This book was released on 2015-08-10 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Adopting a novel approach to the topic by combining theoretical knowledge and practical results, this book presents the most popular and useful computational and experimental methods applied for studying the stereochemistry of chemical reactions and compounds. The text is clearly divided into three sections on fundamentals, spectroscopic and computational techniques, and applications in organic synthesis. The first part provides a brief introduction to the field of chirality and stereochemistry, while the second part covers the different methodologies, such as optical rotation, electronic circular dichroism, vibrational circular dicroism, and Raman spectroscopy. The third section then goes on to describe selective examples in organic synthesis, classified by reaction type, i.e. enantioselective, chemoselective and stereoselective reactions. A final chapter on total synthesis of natural products rounds off the book. A valuable reference for researchers in academia and industry working in the field of organic synthesis, computational chemistry, spectroscopy or medicinal chemistry.

Introduction to Theoretical Organic Chemistry and Molecular Modelling

Author : William B. Smith
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 216 pages
Book Rating : 4.0/5 ( download)

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Book Synopsis Introduction to Theoretical Organic Chemistry and Molecular Modelling by : William B. Smith

Download or read book Introduction to Theoretical Organic Chemistry and Molecular Modelling written by William B. Smith and published by Wiley-VCH. This book was released on 1996-07-11 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.

Practical Aspects of Computational Chemistry V

Author : Jerzy Leszczynski
Publisher : Springer Nature
ISBN 13 : 3030832449
Total Pages : 292 pages
Book Rating : 4.0/5 (38 download)

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Book Synopsis Practical Aspects of Computational Chemistry V by : Jerzy Leszczynski

Download or read book Practical Aspects of Computational Chemistry V written by Jerzy Leszczynski and published by Springer Nature. This book was released on 2021-10-21 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Frontiers in Computational Chemistry

Author : Zaheer Ul-Haq
Publisher : Bentham Science Publishers
ISBN 13 : 1681081679
Total Pages : 372 pages
Book Rating : 4.6/5 (81 download)

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Book Synopsis Frontiers in Computational Chemistry by : Zaheer Ul-Haq

Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2017-02-22 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

Computational and Experimental Chemistry

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1926895290
Total Pages : 357 pages
Book Rating : 4.9/5 (268 download)

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Book Synopsis Computational and Experimental Chemistry by : Tanmoy Chakraborty

Download or read book Computational and Experimental Chemistry written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2013-09-24 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a range of new research on computational quantum chemistry.

Organic Chemistry

Author : Pierre Vogel
Publisher : John Wiley & Sons
ISBN 13 : 3527345329
Total Pages : 1382 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Organic Chemistry by : Pierre Vogel

Download or read book Organic Chemistry written by Pierre Vogel and published by John Wiley & Sons. This book was released on 2019-10-07 with total page 1382 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides the background, tools, and models required to understand organic synthesis and plan chemical reactions more efficiently Knowledge of physical chemistry is essential for achieving successful chemical reactions in organic chemistry. Chemists must be competent in a range of areas to understand organic synthesis. Organic Chemistry provides the methods, models, and tools necessary to fully comprehend organic reactions. Written by two internationally recognized experts in the field, this much-needed textbook fills a gap in current literature on physical organic chemistry. Rigorous yet straightforward chapters first examine chemical equilibria, thermodynamics, reaction rates and mechanisms, and molecular orbital theory, providing readers with a strong foundation in physical organic chemistry. Subsequent chapters demonstrate various reactions involving organic, organometallic, and biochemical reactants and catalysts. Throughout the text, numerous questions and exercises, over 800 in total, help readers strengthen their comprehension of the subject and highlight key points of learning. The companion Organic Chemistry Workbook contains complete references and answers to every question in this text. A much-needed resource for students and working chemists alike, this text: -Presents models that establish if a reaction is possible, estimate how long it will take, and determine its properties -Describes reactions with broad practical value in synthesis and biology, such as C-C-coupling reactions, pericyclic reactions, and catalytic reactions -Enables readers to plan chemical reactions more efficiently -Features clear illustrations, figures, and tables -With a Foreword by Nobel Prize Laureate Robert H. Grubbs Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis is an ideal textbook for students and instructors of chemistry, and a valuable work of reference for organic chemists, physical chemists, and chemical engineers.