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Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Joseph J W McDouall
  • Publisher :Unknown
  • Release Date :2015-11-09
  • Total pages :284
  • ISBN : 9781782625865
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Summary : 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
  • Publisher :Unknown
  • Release Date :2005-08-02
  • Total pages :805
  • ISBN : 9780486443072
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Summary : 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
  • Publisher :Unknown
  • Release Date :2002-02-28
  • Total pages :237
  • ISBN : 0080488536
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Summary : 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
  • Publisher :Unknown
  • Release Date :2015-11-09
  • Total pages :284
  • ISBN : 9781782625865
GET BOOK HERE

Summary : 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 Chemistry

Computational Chemistry
  • Author : Errol Lewars
  • Publisher :Unknown
  • Release Date :2003-03-31
  • Total pages :471
  • ISBN : 1402074220
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Summary : Table of contents

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Masoud Soroush
  • Publisher :Unknown
  • Release Date :2018-10
  • Total pages :400
  • ISBN : 0128159839
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Summary : 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

Quantum Computational Chemistry

Quantum Computational Chemistry
  • Author : Taku Onishi
  • Publisher :Unknown
  • Release Date :2017-09-22
  • Total pages :290
  • ISBN : 9789811059339
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Summary : 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.

Exam Prep for: Computational Quantum Chemistry

Exam Prep for: Computational Quantum Chemistry
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2021
  • Total pages :229
  • ISBN : 1230987654XX
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Summary :

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
  • Publisher :Unknown
  • Release Date :2012-12-06
  • Total pages :568
  • ISBN : 9789401018159
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Summary : 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 Quantum Chemistry II - The Group Theory Calculator

Computational Quantum Chemistry II - The Group Theory Calculator
  • Author : Charles M. Quinn,Patrick Fowler,David Redmond
  • Publisher :Unknown
  • Release Date :2010-07-26
  • Total pages :196
  • ISBN : 0080455204
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Summary : 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
  • Publisher :Unknown
  • Release Date :1996
  • Total pages :241
  • ISBN : 981022611X
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Summary : 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
  • Publisher :Unknown
  • Release Date :2013-04-29
  • Total pages :624
  • ISBN : 9781118712276
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Summary : 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.

Introduction to Computational Chemistry

Introduction to Computational Chemistry
  • Author : Frank Jensen
  • Publisher :Unknown
  • Release Date :2013-03-22
  • Total pages :624
  • ISBN : 9781118681626
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Summary : 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.

Reviews in Computational Chemistry

Reviews in Computational Chemistry
  • Author : Kenny B. Lipkowitz,Donald B. Boyd
  • Publisher :Unknown
  • Release Date :2003-05-08
  • Total pages :432
  • ISBN : 9780471458814
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Summary : Computational chemistry is increasingly used in most areas ofmolecular science including organic, inorganic, medicinal,biological, physical, and analytical chemistry. Researchers inthese fields who do molecular modelling need to understand and staycurrent with recent developments. This volume, like those prior toit, features chapters by experts in various fields of computationalchemistry. Two chapters focus on molecular docking, one of whichrelates to drug discovery and cheminformatics and the other toproteomics. In addition, this volume contains tutorials onspin-orbit coupling and cellular automata modeling, as well as anextensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistryremains the most valuable reference to methods and techniques incomputational chemistry."—JOURNAL OF MOLECULAR GRAPHICS ANDMODELLING "One cannot generally do better than to try to find anappropriate article in the highly successful Reviews inComputational Chemistry. The basic philosophy of the editors seemsto be to help the authors produce chapters that are complete,accurate, clear, and accessible to experimentalists (in particular)and other nonspecialists (in general)."—JOURNAL OF THEAMERICAN CHEMICAL SOCIETY

Computational Chemistry of Solid State Materials

Computational Chemistry of Solid State Materials
  • Author : Richard Dronskowski
  • Publisher :Unknown
  • Release Date :2008-01-08
  • Total pages :300
  • ISBN : 9783527612291
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Summary : 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.

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry
  • Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
  • Publisher :Unknown
  • Release Date :2011-10-13
  • Total pages :1336
  • ISBN : 9780080456249
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Summary : 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

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics
  • Author : Ilya Prigogine,Stuart A. Rice
  • Publisher :Unknown
  • Release Date :2009-09-09
  • Total pages :812
  • ISBN : 9780470142059
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Summary : 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

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2015-11-29
  • Total pages :436
  • ISBN : 9780444636829
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Summary : 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

Handbook of Computational Chemistry

Handbook of Computational Chemistry
  • Author : Jerzy Leszczynski
  • Publisher :Unknown
  • Release Date :2012-01-13
  • Total pages :1430
  • ISBN : 9789400707115
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Summary : 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 Organic Chemistry

Computational Organic Chemistry
  • Author : Steven M. Bachrach
  • Publisher :Unknown
  • Release Date :2014-03-03
  • Total pages :632
  • ISBN : 9781118671221
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Summary : The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Computational Chemistry Using the PC

Computational Chemistry Using the PC
  • Author : Donald W. Rogers
  • Publisher :Unknown
  • Release Date :2003-10-21
  • Total pages :349
  • ISBN : 0471474916
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Summary : 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.