Mathematical Challenges From Theoretical Computational Chemistry

Author : National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Committee on Mathematical Challenges from Computational Chemistry
Publisher : National Academies Press
Page : 144 pages
File Size : 47,6 Mb
Release : 1995-04-29
Category : Mathematics
ISBN : 9780309050975

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Mathematical Challenges from Theoretical/Computational Chemistry by National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Committee on Mathematical Challenges from Computational Chemistry Pdf

Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Author : National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry
Publisher : Unknown
Page : 128 pages
File Size : 44,7 Mb
Release : 1995
Category : Chemistry, Physical and theoretical
ISBN : OCLC:77359297

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Mathematical Challenges from Theoretical/computational Chemistry by National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry Pdf

Author : Committee on Mathematical Challenges from Computational Chemistry,Commission on Physical Sciences, Mathematics, and Applications,Division on Engineering and Physical Sciences,National Research Council
Publisher : National Academies Press
Page : 126 pages
File Size : 41,8 Mb
Release : 1995-04-12
Category : Mathematics
ISBN : 9780309560641

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Mathematical Challenges from Theoretical/Computational Chemistry by Committee on Mathematical Challenges from Computational Chemistry,Commission on Physical Sciences, Mathematics, and Applications,Division on Engineering and Physical Sciences,National Research Council Pdf

Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Author : M. Defranceschi,C. Le Bris
Publisher : Springer Science & Business Media
Page : 264 pages
File Size : 54,6 Mb
Release : 2000-11-16
Category : Science
ISBN : 3540676317

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Mathematical Models and Methods for Ab Initio Quantum Chemistry by M. Defranceschi,C. Le Bris Pdf

On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 40,8 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

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

Author : S. M. Blinder,J. E. House
Publisher : Elsevier
Page : 423 pages
File Size : 54,8 Mb
Release : 2018-11-26
Category : Science
ISBN : 9780128137017

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Mathematical Physics in Theoretical Chemistry by S. M. Blinder,J. E. House Pdf

Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistry Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry

Author : Errol G. Lewars
Publisher : Springer
Page : 0 pages
File Size : 55,8 Mb
Release : 2024-05-25
Category : Science
ISBN : 3031514424

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Computational Chemistry by Errol G. Lewars Pdf

This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of "Easier" and "Harder" drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful.

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 46,8 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276

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Essentials of Computational Chemistry by Christopher J. Cramer Pdf

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.

Author : Donald S. Cohen
Publisher : American Mathematical Soc.
Page : 244 pages
File Size : 40,5 Mb
Release : 1974
Category : Mathematics
ISBN : 0821813285

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Mathematical Aspects of Chemical and Biochemical Problems and Quantum Chemistry by Donald S. Cohen Pdf

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 42,5 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306483912

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Computational Chemistry by Errol G. Lewars Pdf

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.

Author : Donald W. Rogers
Publisher : John Wiley & Sons
Page : 371 pages
File Size : 50,8 Mb
Release : 2003-10-21
Category : Science
ISBN : 9780471474913

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Computational Chemistry Using the PC by Donald W. Rogers Pdf

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.

Author : Donald W. Rogers
Publisher : Wiley-VCH
Page : 0 pages
File Size : 49,8 Mb
Release : 1995-01-18
Category : Science
ISBN : 047118599X

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Computational Chemistry Using the PC by Donald W. Rogers Pdf

This book offers an introduction to computational chemistry, molecular orbital calculations and molecular mechanics. Hands-on problems in molecular mechanics, semi-empirical, ab initio and MO calculations are given. The need for a 2nd edition is dictated by the fast development of hardware and software over the past 3 years. It covers the great advances made in both hardware and software. A sophisticated background is not assumed in either mathematics or computer programming. Where needed, the mathematical substructure is built up gradually. The book includes a disk with about 50 complete projects and selected output files suitable for self- study.

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 368 pages
File Size : 46,6 Mb
Release : 2018-11-06
Category : Science
ISBN : 9781119518020

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Reviews in Computational Chemistry, Volume 31 by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Author : Jay Martin Anderson
Publisher : Courier Corporation
Page : 177 pages
File Size : 49,5 Mb
Release : 2012-12-13
Category : Science
ISBN : 9780486151489

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Mathematics for Quantum Chemistry by Jay Martin Anderson Pdf

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier Science
Page : 1336 pages
File Size : 42,7 Mb
Release : 2005-11-13
Category : Science
ISBN : 0444517197

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

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