Introduction To Computational Physical Chemistry

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Introduction To Computational Physical Chemistry

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Author : Joshua Schrier
language : en
Publisher: MIT Press
Release Date : 2017-06-16

Introduction To Computational Physical Chemistry written by Joshua Schrier and has been published by MIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-16 with Science categories.

This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional "solve a bunch of equations for a very simple model" approach and the computational methods that are used to solve research problems. This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional “solve a bunch of equations for a very simple model” approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, such as McQuarrie & Simon’s Physical Chemistry: A Molecular Approach, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.-Assumes no computational background.-Enables students to build simulations from scratch to reproduce famous literature calculations.-Teaches a variety of computational/numerical/simulation methods, applicable to solving chemical problems.-Designed to “play well” with McQuarrie & Simon’s landmark P CHEM text, but can be used with others as well.

Introduction To Computational Chemistry

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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2013-03-22

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 2013-03-22 with Science categories.

Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.

Computational Methods In Physics Chemistry And Biology

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Author : Paul Harrison
language : en
Publisher: John Wiley & Sons
Release Date : 2001-11-28

Computational Methods In Physics Chemistry And Biology written by Paul Harrison 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 2001-11-28 with Science categories.

Providing an accessible introduction to a range of modern computational techniques, this book is perfect for anyone with only a limited knowledge of physics. It leads readers through a series of examples, problems, and practical-based tasks covering the basics to more complex ideas and techniques. The focus is placed on the dynamic area of modern physics, helping readers understand the power and uses of computational physics. * Leads the reader from a basic introduction to more sophisticated techniques * Provides the skill-building exercises necessary to tackle more complex problems * Applies essential techniques to a wide range of key problems

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.

Computational Quantum Chemistry

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Author : Charles M. Quinn
language : en
Publisher: Elsevier
Release Date : 2002-02-28

Computational Quantum Chemistry written by Charles M. Quinn and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-02-28 with Science categories.

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

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.

An Introduction To Computational Physics

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Author : Tao Pang
language : en
Publisher: Cambridge University Press
Release Date : 2006-01-19

An Introduction To Computational Physics written by Tao Pang and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-01-19 with Science categories.

Thoroughly revised for its second edition, this advanced textbook provides an introduction to the basic methods of computational physics, and an overview of progress in several areas of scientific computing by relying on free software available from CERN. The book begins by dealing with basic computational tools and routines, covering approximating functions, differential equations, spectral analysis, and matrix operations. Important concepts are illustrated by relevant examples at each stage. The author also discusses more advanced topics, such as molecular dynamics, modeling continuous systems, Monte Carlo methods, genetic algorithm and programming, and numerical renormalization. It includes many more exercises. This can be used as a textbook for either undergraduate or first-year graduate courses on computational physics or scientific computation. It will also be a useful reference for anyone involved in computational research.

Computational Chemistry Using The Pc

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Author : Donald W. Rogers
language : en
Publisher: John Wiley & Sons
Release Date : 2003-10-21

Computational Chemistry Using The Pc written by Donald W. Rogers 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 2003-10-21 with Science categories.

Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

Introduction To Computational Chemistry

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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2016-11-28

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 2016-11-28 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