Introduction To Computational Chemistry
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Introduction To Computational Chemistry
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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2017-02-06
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 2017-02-06 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
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
Introduction To Computational Chemistry
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Author : John M. Galbraith
language : en
Publisher: Elsevier
Release Date : 2026-01-01
Introduction To Computational Chemistry written by John M. Galbraith and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2026-01-01 with Science categories.
Introduction to Computational Chemistry provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the field. The book starts with a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at the key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each subject, essential non-mathematical information is first provided so that the reader can immediately begin to effectively use computational chemistry software. This introductory material is followed by a section that provides more theoretical information and then references for the reader wishing to go much deeper. Often this type of book overloads the reader with too much information; this one is set up in such a way as to quickly present essential information regarding the fundamental approaches and applications of computational chemistry to beginners in a down to earth and uncluttered manner, while providing the means and resources for more advanced readers to explore further. Introduction to Computational Chemistry is written primarily for upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, with little background knowledge; the book is well suited to entry level courses at this level.•Provides upper level undergraduate and entry level graduate students with a basic knowledge of computational chemistry methods in a straightforward, non-mathematical format that asks: what are their differences, what do they do, what are their strengths, and what are their limitations? •Represents a clear and helpful pathway the best and most useful computational chemistry resources by showing the reader how to access them, including software repositories, user groups, and online forums •Also explores the way computational chemists think from historical, ethical, and sociological perspectives
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.
Computational Chemistry
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Author : Errol Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2003-03-31
Computational Chemistry written by Errol 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 2003-03-31 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.
An Introduction To Theoretical Chemistry
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Author : Jack Simons
language : en
Publisher: Cambridge University Press
Release Date : 2003-03-20
An Introduction To Theoretical Chemistry written by Jack Simons 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 2003-03-20 with Science categories.
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher:
Release Date : 2024
Computational Chemistry written by Errol G. Lewars and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024 with categories.
Introduction To Computational Chemistry 4th Editi On
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Author : Jensen
language : en
Publisher: Wiley-Blackwell
Release Date : 2026-09-17
Introduction To Computational Chemistry 4th Editi On written by Jensen and has been published by Wiley-Blackwell this book supported file pdf, txt, epub, kindle and other format this book has been release on 2026-09-17 with categories.
Handbook Of Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-14
Handbook Of Computational Chemistry written by Jerzy Leszczynski 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 2012-01-14 with Computers categories.
This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Computational Chemistry Introduction To The Theory And Applications Of Molecular And Quantum Mechanics
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Author : Lewars
language : en
Publisher:
Release Date : 2006-07-01
Computational Chemistry Introduction To The Theory And Applications Of Molecular And Quantum Mechanics written by Lewars and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-07-01 with categories.