Introduction To Computational Physical Chemistry
DOWNLOAD
Download Introduction To Computational Physical Chemistry PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Introduction To Computational Physical Chemistry book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Introduction To Computational Physical Chemistry
DOWNLOAD
Author : Joshua Schrier
language : en
Publisher: University Science Books
Release Date : 2017-06-16
Introduction To Computational Physical Chemistry written by Joshua Schrier and has been published by University Science Books 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. 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, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.
Introduction To Computational Chemistry
DOWNLOAD
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
Computational Chemistry Using The Pc
DOWNLOAD
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.
Computational Methods In Physics Chemistry And Biology
DOWNLOAD
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.
Eine gut verständliche Einführung in moderne naturwissenschaftliche Rechenmethoden! Nur geringe physikalische Vorkenntnisse voraussetzend, vermittelt der Autor Grundlagen und komplexere Ansätze anhand vieler Beispiele und ausgesprochen praxisnaher Übungsaufgaben. Besprochen werden alle Rechenmethoden, die im Grundstudium erlernt werden sollen, hinsichtlich ihrer Leistungsfähigkeit und ihrer Anwendungsgebiete.
Computational Chemistry
DOWNLOAD
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.
Computational Chemistry Using The Pc
DOWNLOAD
Author : Donald Rogers
language : en
Publisher: VCH Publishers
Release Date : 1994
Computational Chemistry Using The Pc written by Donald Rogers and has been published by VCH Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Science categories.
An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.
Computational Chemistry Computer Simulation Techniques
DOWNLOAD
Author : Edward Timoshenko
language : en
Publisher: Edward Timoshenko
Release Date : 2021-05-06
Computational Chemistry Computer Simulation Techniques written by Edward Timoshenko and has been published by Edward Timoshenko this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-06 with Computers categories.
We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Computational Chemistry
DOWNLOAD
Author : Errol G. Lewars
language : en
Publisher: Springer
Release Date : 2018-06-14
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 2018-06-14 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.
Physical Chemistry
DOWNLOAD
Author : William M. Davis
language : en
Publisher: CRC Press
Release Date : 2011-12-06
Physical Chemistry written by William M. Davis and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-06 with Science categories.
Designed for a two-semester introductory course sequence in physical chemistry, Physical Chemistry: A Modern Introduction, Second Edition offers a streamlined introduction to the subject. Focusing on core concepts, the text stresses fundamental issues and includes basic examples rather than the myriad of applications often presented in other, more
Computational Physics
DOWNLOAD
Author : Franz J. Vesely
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Computational Physics written by Franz J. Vesely 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 2013-04-18 with Science categories.
Author Franz J. Vesely offers students an introductory text on computational physics, providing them with the important basic numerical/computational techniques. His unique text sets itself apart from others by focusing on specific problems of computational physics. The author also provides a selection of modern fields of research. Students will benefit from the appendixes which offer a short description of some properties of computing and machines and outline the technique of 'Fast Fourier Transformation.'