computational organic chemistry

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Computational Organic Chemistry

Author : Steven M. Bachrach
ISBN : 9781118671221
Genre : Science
File Size : 47. 68 MB
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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
ISBN : 0470148128
Genre : Science
File Size : 88. 58 MB
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Computational Organic Chemistry

Author : Steven M. Bachrach
ISBN : 9781118671139
Genre : Science
File Size : 65. 35 MB
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A Laboratory Book Of Computational Organic Chemistry

Author : Warren J. Hehre
ISBN : 0964349558
Genre : Chemistry, Organic
File Size : 62. 42 MB
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Theoretical Organic Chemistry

Author : C. Párkányi
ISBN : 0080542727
Genre : Science
File Size : 21. 46 MB
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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.

Experiments In Computational Organic Chemistry

Author : Warren J. Hehre
ISBN : 0964349507
Genre : Science
File Size : 79. 94 MB
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Computational Phytochemistry

Author : Satyajit Dey Sarker
ISBN : 9780128125465
Genre : Science
File Size : 69. 66 MB
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Computational Phytochemistry explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, thus refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination and bioactivity testing, researchers can extract highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with, or looking to incorporate, computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites and building dereplicated phytochemical libraries. The role of high-throughput screening, spectral data for structural prediction, plant metabolomics and biosynthesis are all reviewed, before the application of computational aids for assessing bioactivities and virtual screening are discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction and application of active agents from natural products. Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research Features clearly illustrated chapters contributed by highly reputed researchers Covers all key areas in phytochemical research, including virtual screening and metabolomics

Reviews In Computational Chemistry

Author : Kenny B. Lipkowitz
ISBN : 9780470126219
Genre : Science
File Size : 70. 54 MB
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Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free energy perturbation methods of practical usefulness in ligand design. From Reviews of the Series "This series spans all the subdisciplines in the field, from techniques to practical applications, and includes reviews from many of the acknowledged leaders in the field. the reviews cross many subdisciplines yet are both general enough to be of wide interest while including detailed information of use to workers in particular subdisciplines." -Journal of the American Chemical Society

Computational Photochemistry

Author : Massimo Olivucci
ISBN : 0080455190
Genre : Mathematics
File Size : 41. 56 MB
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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

Applied Theoretical Organic Chemistry

Author : Tantillo Dean J
ISBN : 9781786344106
Genre : Science
File Size : 73. 90 MB
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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. Contents: Modeling Organic Reactions — General Approaches, Caveats, and Concerns (Stephanie R Hare, Brandi M Hudson and Dean J Tantillo) Overview of Computational Methods for Organic Chemists (Edyta M Greer and Kitae Kwon) Brief History of Applied Theoretical Organic Chemistry (Steven M Bachrach) Solvation (Carlos Silva Lopez and Olalla Nieto Faza) Conformational Searching for Complex, Flexible Molecules (Alexander C Brueckner, O Maduka Ogba, Kevin M Snyder, H Camille Richardson and Paul Ha-Yeon Cheong) NMR Prediction (Kelvin E Jackson and Robert S Paton) Energy Decomposition Analysis and Related Methods (Israel Fernández) Systems with Extensive Delocalization (L Zoppi and K K Baldridge) Modern Treatments of Aromaticity (Judy I-Chia Wu) Weak Intermolecular Interactions (Rajat Maji and Steven E Wheeler) Predicting Reaction Pathways from Reactants (Romain Ramozzi, W M C Sameera and Keiji Morokuma) Unusual Potential Energy Surfaces and Nonstatistical Dynamic Effects (Charles Doubleday) The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions (K N Houk, Fang Liu, Yun-Fang Yang and Xin Hong) Spreadsheet-Based Computational Predictions of Isotope Effects (O Maduka Ogba, John D Thoburn and Daniel J O'Leary) Stereoelectronic Effects: Analysis by Computational and Theoretical Methods (Gabriel dos Passos Gomes and Igor Alabugin) pKa Prediction (Yijie Niu and Jeehiun K Lee) Issues Particular to Organometallic Reactions (Gang Lu, Huiling Shao, Humair Omer and Peng Liu) Computationally Modeling Nonadiabatic Dynamics and Surface Crossings in Organic Photoreactions (Arthur Winter) Challenges in Predicting Stereoselectivity (Elizabeth H Krenske) Readership: Practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Keywords: Organic Chemistry;Theoretical Chemistry;Stereoselectivity;NMR Prediction;pKa Prediction;Organic PhotoreactionsReview: Key Features: A particular strength is the mix of theoretical background, informative examples and practical advice provided Chapters are authored by many of world leaders in the field of applied theoretical chemistry

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