Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
Author: David B. Cook
Publsiher: Courier Corporation
Total Pages: 805
Release: 2005-08-02
ISBN 10: 0486443078
ISBN 13: 9780486443072
Language: EN, FR, DE, ES & NL

Handbook of Computational Quantum Chemistry Book Review:

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.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Charles M. Quinn
Publsiher: Elsevier
Total Pages: 237
Release: 2002-02-28
ISBN 10: 9780080488530
ISBN 13: 0080488536
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry Book Review:

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.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Joseph J W McDouall
Publsiher: Royal Society of Chemistry
Total Pages: 284
Release: 2015-11-09
ISBN 10: 1782625860
ISBN 13: 9781782625865
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry Book Review:

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Joseph J W McDouall
Publsiher: Royal Society of Chemistry
Total Pages: 284
Release: 2015-11-09
ISBN 10: 1782625860
ISBN 13: 9781782625865
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry Book Review:

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Application of Computational Quantum Chemistry to Problems in Chemistry and Spectroscopy

Application of Computational Quantum Chemistry to Problems in Chemistry and Spectroscopy
Author: Patrick Robert Koren
Publsiher: Anonim
Total Pages: 344
Release: 2000
ISBN 10:
ISBN 13: IND:30000067787261
Language: EN, FR, DE, ES & NL

Application of Computational Quantum Chemistry to Problems in Chemistry and Spectroscopy Book Review:

Applications of Computational Quantum Chemistry

Applications of Computational Quantum Chemistry
Author: Charles Paul Blahous
Publsiher: Anonim
Total Pages: 218
Release: 1989
ISBN 10:
ISBN 13: UCAL:$C73169
Language: EN, FR, DE, ES & NL

Applications of Computational Quantum Chemistry Book Review:

Exam Prep for Computational Quantum Chemistry

Exam Prep for  Computational Quantum Chemistry
Author: Anonim
Publsiher: Anonim
Total Pages: 329
Release:
ISBN 10:
ISBN 13:
Language: EN, FR, DE, ES & NL

Exam Prep for Computational Quantum Chemistry Book Review:

Quantum Computational Chemistry

Quantum Computational Chemistry
Author: Taku Onishi
Publsiher: Springer
Total Pages: 290
Release: 2017-09-22
ISBN 10: 9811059330
ISBN 13: 9789811059339
Language: EN, FR, DE, ES & NL

Quantum Computational Chemistry Book Review:

This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Masoud Soroush
Publsiher: Anonim
Total Pages: 400
Release: 2018-10
ISBN 10: 9780128159835
ISBN 13: 0128159839
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry Book Review:

Computational Quantum Chemistry: Applications to Polymerization Reactions consolidates extensive research results, couples them with computational fundamentals, and systematically presents them in a way that is ideal for researcher, industry professionals and students. The book provides inclusive coverage of various theoretical advances made over the past decade, giving readers access to the most up-to-date research, fundamentals and theory in a single volume. The content is rigorous, yet accessible, to graduate students and researchers who need a state-of-the-art reference on techniques in computational quantum chemistry and methods with polymerization applications. Consolidates more than 10 years of polymerization reaction research that is currently scattered across journal articles Presents the fundamental aspects of Computational Quantum Chemistry Provides researchers with a one-stop source of the latest theoretical developments in polymer science

Computational Chemistry

Computational Chemistry
Author: Errol G. Lewars
Publsiher: Springer Science & Business Media
Total Pages: 471
Release: 2007-05-08
ISBN 10: 0306483912
ISBN 13: 9780306483912
Language: EN, FR, DE, ES & NL

Computational Chemistry Book Review:

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 II The Group Theory Calculator

Computational Quantum Chemistry II   The Group Theory Calculator
Author: Charles M. Quinn,Patrick Fowler,David Redmond
Publsiher: Elsevier
Total Pages: 196
Release: 2010-07-26
ISBN 10: 9780080455204
ISBN 13: 0080455204
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry II The Group Theory Calculator Book Review:

Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science. The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication. * A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology * A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems * Valuable companion for instructors, designers and students * Contains powerful calculators that are simple to use and do not require detailed knowledge for their application

Computational Techniques in Quantum Chemistry and Molecular Physics

Computational Techniques in Quantum Chemistry and Molecular Physics
Author: Geerd H.F. Diercksen,B.T. Sutcliffe,A. Veillard
Publsiher: Springer Science & Business Media
Total Pages: 568
Release: 2012-12-06
ISBN 10: 9401018154
ISBN 13: 9789401018159
Language: EN, FR, DE, ES & NL

Computational Techniques in Quantum Chemistry and Molecular Physics Book Review:

This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con sider any but the simplest systems in any quantita tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si tuation until the development, after 1950, of elec tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu tions of Schrodinger's equation, particularly the de velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated.

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry
Author: Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publsiher: Elsevier
Total Pages: 1336
Release: 2011-10-13
ISBN 10: 0080456243
ISBN 13: 9780080456249
Language: EN, FR, DE, ES & NL

Theory and Applications of Computational Chemistry Book Review:

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Computational Methods in Quantum Chemistry

Computational Methods in Quantum Chemistry
Author: Ahmed A. Hasanein,Myron Wyn Evans
Publsiher: World Scientific
Total Pages: 241
Release: 1996
ISBN 10: 9789810226114
ISBN 13: 981022611X
Language: EN, FR, DE, ES & NL

Computational Methods in Quantum Chemistry Book Review:

An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation

Essentials of Computational Chemistry

Essentials of Computational Chemistry
Author: Christopher J. Cramer
Publsiher: John Wiley & Sons
Total Pages: 624
Release: 2013-04-29
ISBN 10: 1118712277
ISBN 13: 9781118712276
Language: EN, FR, DE, ES & NL

Essentials of Computational Chemistry Book Review:

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

Computational Chemistry
Author: Errol G. Lewars
Publsiher: Springer Science & Business Media
Total Pages: 664
Release: 2010-11-10
ISBN 10: 9048138604
ISBN 13: 9789048138609
Language: EN, FR, DE, ES & NL

Computational Chemistry Book Review:

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.

Computational Chemistry of Solid State Materials

Computational Chemistry of Solid State Materials
Author: Richard Dronskowski
Publsiher: John Wiley & Sons
Total Pages: 300
Release: 2008-01-08
ISBN 10: 3527612297
ISBN 13: 9783527612291
Language: EN, FR, DE, ES & NL

Computational Chemistry of Solid State Materials Book Review:

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Computational Chemistry Using the PC

Computational Chemistry Using the PC
Author: Donald W. Rogers
Publsiher: John Wiley & Sons
Total Pages: 349
Release: 2003-10-21
ISBN 10: 9780471474913
ISBN 13: 0471474916
Language: EN, FR, DE, ES & NL

Computational Chemistry Using the PC Book Review:

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

Introduction to Computational Chemistry
Author: Frank Jensen
Publsiher: John Wiley & Sons
Total Pages: 624
Release: 2013-03-22
ISBN 10: 1118681622
ISBN 13: 9781118681626
Language: EN, FR, DE, ES & NL

Introduction to Computational Chemistry Book Review:

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.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
Author: Anonim
Publsiher: Elsevier
Total Pages: 436
Release: 2015-11-29
ISBN 10: 044463682X
ISBN 13: 9780444636829
Language: EN, FR, DE, ES & NL

Annual Reports in Computational Chemistry Book Review:

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings