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 : 2013-04-29
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 2013-04-29 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.
Essential Computational Modeling In Chemistry
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Author : Philippe G. Ciarlet
language : en
Publisher: Elsevier
Release Date : 2010-12-07
Essential Computational Modeling In Chemistry written by Philippe G. Ciarlet and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-07 with Science categories.
Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005). Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations. Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible
Fundamentals Of Computational Chemistry
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Author : Daniel Sullivan
language : en
Publisher:
Release Date : 2018-02-07
Fundamentals Of Computational Chemistry written by Daniel Sullivan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-02-07 with Science categories.
Computational chemistry is a sub-field of chemistry which aims at solving problems of chemical nature by using computer programs. It calculates molecular structure and properties by integrating methods of theoretical chemistry and computer programs. Some of the methods used in this field are ab initio methods, chemical and molecular dynamics, density functional methods, etc. This book elucidates the concepts and innovative models around prospective developments with respect to computational chemistry. It is a compilation of chapters that discuss the most vital concepts in this field. For all those who are interested in this subject, this textbook can prove to be an essential guide.
Introduction To Computational Chemistry
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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2016-12-14
Introduction To Computational Chemistry written by Frank Jensen 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 2016-12-14 with Science categories.
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer
Release Date : 2016-09-20
Computational Chemistry written by Errol G. Lewars and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-20 with Science categories.
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
The Basics Of Theoretical And Computational Chemistry
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Author : Bernd Michael Rode
language : en
Publisher: Wiley-VCH
Release Date : 2007-03-12
The Basics Of Theoretical And Computational Chemistry written by Bernd Michael Rode and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-12 with Science categories.
This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'
Modern Quantum Chemistry
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Author : Attila Szabo
language : en
Publisher: Courier Corporation
Release Date : 2012-06-08
Modern Quantum Chemistry written by Attila Szabo and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-08 with Science categories.
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
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.
Computational Chemistry
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Author : David Young
language : en
Publisher: John Wiley & Sons
Release Date : 2004-04-07
Computational Chemistry written by David Young 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 2004-04-07 with Science categories.
A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-11-09
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 2010-11-09 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.