-PDF Download- Introduction To Computational Chemistry EBOOK

Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

Published: 2016-12-14

Total Pages: 664

ISBN-13: 1118825950

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

Essentials of Computational Chemistry

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

Published: 2013-04-29

Total Pages: 624

ISBN-13: 1118712277

DOWNLOAD EBOOK →

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.

Computational Chemistry

Author: Errol G. Lewars

Publisher: Springer Science & Business Media

Published: 2007-05-08

Total Pages: 471

ISBN-13: 0306483912

DOWNLOAD EBOOK →

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.

Introduction to Computational Physical Chemistry

Author: Joshua Schrier

Publisher: University Science Books

Published: 2017-06-16

Total Pages: 0

ISBN-13: 9781938787904

DOWNLOAD EBOOK →

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.

Modern Quantum Chemistry

Author: Attila Szabo

Publisher: Courier Corporation

Published: 2012-06-08

Total Pages: 480

ISBN-13: 0486134598

DOWNLOAD EBOOK →

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 Chemistry Using the PC

Author: Donald W. Rogers

Publisher: John Wiley & Sons

Published: 2003-10-21

Total Pages: 371

ISBN-13: 0471474916

DOWNLOAD EBOOK →

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 Quantum Chemistry

Author: Charles M. Quinn

Publisher: Elsevier

Published: 2002-02-28

Total Pages: 237

ISBN-13: 0080488536

DOWNLOAD EBOOK →

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.

Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

Published: 2017-02-06

Total Pages: 662

ISBN-13: 1118825993

DOWNLOAD EBOOK →

Handbook of Computational Quantum Chemistry

Author: David B. Cook

Publisher: Courier Corporation

Published: 2005-08-02

Total Pages: 852

ISBN-13: 0486443078

DOWNLOAD EBOOK →

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

An Introduction to Computational Biochemistry

Author: C. Stan Tsai

Publisher: John Wiley & Sons

Published: 2003-03-31

Total Pages: 381

ISBN-13: 0471461091

DOWNLOAD EBOOK →

This comprehensive text offers a solid introduction to the biochemical principles and skills required for any researcher applying computational tools to practical problems in biochemistry. Each chapter includes an introduction to the topic, a review of the biological concepts involved, a discussion of the programming and applications used, key references, and problem sets and answers. Providing detailed coverage of biochemical structures, enzyme reactions, metabolic simulation, genomic and proteomic analyses, and molecular modeling, this is the perfect resource for students and researchers in biochemistry, bioinformatics, bioengineering and computational science.