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Author: National Research Council Publisher: National Academies Press ISBN: 0309050979 Category : Mathematics Languages : en Pages : 144
Book Description
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 Publisher: National Academies Press ISBN: 0309050979 Category : Mathematics Languages : en Pages : 144
Book Description
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: Category : Chemistry, Physical and theoretical Languages : en Pages :
Author: Committee on Mathematical Challenges from Computational Chemistry Publisher: National Academies Press ISBN: 0309560640 Category : Mathematics Languages : en Pages : 144
Book Description
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: 3642572375 Category : Science Languages : en Pages : 247
Book Description
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: 0128137010 Category : Science Languages : en Pages : 423
Book Description
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: Jay Martin Anderson Publisher: Courier Corporation ISBN: 0486151484 Category : Science Languages : en Pages : 177
Book Description
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: Iwona Gulaczyk Publisher: Walter de Gruyter GmbH & Co KG ISBN: 3110678217 Category : Technology & Engineering Languages : en Pages : 270
Book Description
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: M. Defranceschi Publisher: Springer Science & Business Media ISBN: 9783540676317 Category : Science Languages : en Pages : 264
Book Description
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 Publisher: Elsevier ISBN: 0080456243 Category : Science Languages : en Pages : 1336
Book Description
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: Jerrold Bebernes Publisher: Springer Science & Business Media ISBN: 146124546X Category : Science Languages : en Pages : 187
Book Description
This monograph evolved over the past five years. It had its origin as a set of lecture notes prepared for the Ninth Summer School of Mathematical Physics held at Ravello, Italy, in 1984 and was further refined in seminars and lectures given primarily at the University of Colorado. The material presented is the product of a single mathematical question raised by Dave Kassoy over ten years ago. This question and its partial resolution led to a successful, exciting, almost unique interdisciplinary col laborative scientific effort. The mathematical models described are often times deceptively simple in appearance. But they exhibit a mathematical richness and beauty that belies that simplicity and affirms their physical significance. The mathe matical tools required to resolve the various problems raised are diverse, and no systematic attempt is made to give the necessary mathematical background. The unifying theme of the monograph is the set of models themselves. This monograph would never have come to fruition without the enthu siasm and drive of Dave Eberly-a former student, now collaborator and coauthor-and without several significant breakthroughs in our understand ing of the phenomena of blowup or thermal runaway which certain models discussed possess. A collaborator and former student who has made significant contribu tions throughout is Alberto Bressan. There are many other collaborators William Troy, Watson Fulks, Andrew Lacey, Klaus Schmitt-and former students-Paul Talaga and Richard Ely-who must be acknowledged and thanked.
Author: National Research Council
Author: National Research Council
Author: National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry
Author: Committee on Mathematical Challenges from Computational Chemistry
Author: M. Defranceschi
Author: S. M. Blinder
Author: Jay Martin Anderson
Author: Iwona Gulaczyk
Author: M. Defranceschi
Author: Clifford Dykstra
Author: Jerrold Bebernes