Mathematical Challenges From Theoretical Computational Chemistry

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309050979
Total Pages : 144 pages
Book Rating : 4.75/5 ( download)

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Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-04-29 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :
ISBN 13 :
Total Pages : pages
Book Rating : 4.97/5 ( download)

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Download or read book Mathematical Challenges from Theoretical/computational Chemistry written by National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry and published by . This book was released on 1995 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Committee on Mathematical Challenges from Computational Chemistry
Publisher : National Academies Press
ISBN 13 : 0309560640
Total Pages : 144 pages
Book Rating : 4.41/5 ( download)

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Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by Committee on Mathematical Challenges from Computational Chemistry and published by National Academies Press. This book was released on 1995-04-12 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Publisher : Springer Science & Business Media
ISBN 13 : 3642572375
Total Pages : 247 pages
Book Rating : 4.71/5 ( download)

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Download or read book Mathematical Models and Methods for Ab Initio Quantum Chemistry written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : S. M. Blinder
Publisher : Elsevier
ISBN 13 : 0128137010
Total Pages : 423 pages
Book Rating : 4.17/5 ( download)

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Download or read book Mathematical Physics in Theoretical Chemistry written by S. M. Blinder and published by Elsevier. This book was released on 2018-11-26 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Iwona Gulaczyk
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110678217
Total Pages : 270 pages
Book Rating : 4.15/5 ( download)

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Download or read book Theoretical and Computational Chemistry written by Iwona Gulaczyk and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-06-08 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.

Author : Jay Martin Anderson
Publisher : Courier Corporation
ISBN 13 : 0486151484
Total Pages : 177 pages
Book Rating : 4.89/5 ( download)

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Download or read book Mathematics for Quantum Chemistry written by Jay Martin Anderson and published by Courier Corporation. This book was released on 2012-12-13 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.49/5 ( download)

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Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Charles S. Johnson
Publisher : Courier Corporation
ISBN 13 : 0486151530
Total Pages : 750 pages
Book Rating : 4.33/5 ( download)

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Download or read book Problems and Solutions in Quantum Chemistry and Physics written by Charles S. Johnson and published by Courier Corporation. This book was released on 2013-01-18 with total page 750 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

Author : Donald W. Rogers
Publisher : John Wiley & Sons
ISBN 13 : 0471474916
Total Pages : 371 pages
Book Rating : 4.13/5 ( download)

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Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.