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.

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: Masoud Soroush
Publsiher: Unknown
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 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 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

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics
Author: Ilya Prigogine,Stuart A. Rice
Publsiher: John Wiley & Sons
Total Pages: 812
Release: 2009-09-09
ISBN 10: 0470142057
ISBN 13: 9780470142059
Language: EN, FR, DE, ES & NL

New Methods in Computational Quantum Mechanics Book Review:

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Charles M. Quinn
Publsiher: Academic Press
Total Pages: 237
Release: 1863
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 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.

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 and Experimental Chemistry

Computational and Experimental Chemistry
Author: Tanmoy Chakraborty,Michael J. Bucknum,Eduardo A. Castro
Publsiher: CRC Press
Total Pages: 355
Release: 2013-09-24
ISBN 10: 1926895290
ISBN 13: 9781926895291
Language: EN, FR, DE, ES & NL

Computational and Experimental Chemistry Book Review:

This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a range of new research on computational quantum chemistry.

Exam Prep for Computational Quantum Chemistry

Exam Prep for  Computational Quantum Chemistry
Author: Anonim
Publsiher: Unknown
Total Pages: 329
Release: 2021
ISBN 10:
ISBN 13:
Language: EN, FR, DE, ES & NL

Exam Prep for Computational Quantum Chemistry Book Review:

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Ram Yatan Prasad,Pranita
Publsiher: CRC Press
Total Pages: 691
Release: 2021-03-11
ISBN 10: 1000344754
ISBN 13: 9781000344752
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry Book Review:

Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.

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.

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.

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.

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

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.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
Author: David C. Spellmeyer
Publsiher: Elsevier
Total Pages: 263
Release: 2005-04-12
ISBN 10: 9780080460307
ISBN 13: 0080460305
Language: EN, FR, DE, ES & NL

Annual Reports in Computational Chemistry Book Review:

Annual Reports in Computational Chemistry is a new periodical providing 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. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Computational Methods in Quantum Chemistry Volume 2

Computational Methods in Quantum Chemistry  Volume 2
Author: A A Hasanein,M W Evans
Publsiher: World Scientific
Total Pages: 256
Release: 1996-07-04
ISBN 10: 9814499188
ISBN 13: 9789814499187
Language: EN, FR, DE, ES & NL

Computational Methods in Quantum Chemistry Volume 2 Book Review:

This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods. Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy. Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO,Xα; and ab initio methods. This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest. The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines. Contents: Formulations of Quantum MechanicsMethods for Approximating the Solution of the Schroedinger Wave EquationThe Hartree-Fock Self-Consistent Field MethodComputational Methods in Quantum ChemistryQuantum Mechanical Studies of Hydrogen BondingReferences Readership: Graduate students and undergraduates in chemistry, physics and computer science. keywords:Semiempirical MO Methods;CNDO;INDO;MINDO;AM1;PM3;SAM1;Ab Initio Methods;Theories of the H-Bond;MO Calculations of the H-Bond;Perturbation Theories of the H-Bond