Mathematical Challenges From Theoretical Computational Chemistry
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Mathematical Challenges From Theoretical Computational Chemistry
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 1995-04-29
Mathematical Challenges From Theoretical Computational Chemistry written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-04-29 with Mathematics categories.
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.
Mathematical Challenges From Theoretical Computational Chemistry
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Author : National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry
language : en
Publisher:
Release Date : 1995
Mathematical Challenges From Theoretical Computational Chemistry written by National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Chemistry, Physical and theoretical categories.
Mathematical Challenges From Theoretical Computational Chemistry
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Author : Committee on Mathematical Challenges from Computational Chemistry
language : en
Publisher: National Academies Press
Release Date : 1995-04-12
Mathematical Challenges From Theoretical Computational Chemistry written by Committee on Mathematical Challenges from Computational Chemistry and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-04-12 with Mathematics categories.
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.
Mathematical Challenges From Theoretical Computational Chemistry
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 1995-03-29
Mathematical Challenges From Theoretical Computational Chemistry written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-03-29 with Mathematics categories.
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.
Mathematical Challenges From Theoretical Computational Chemistry
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Author : Scott Weidman
language : en
Publisher:
Release Date : 1995
Mathematical Challenges From Theoretical Computational Chemistry written by Scott Weidman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with categories.
Computer Generated Physical Properties
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Author : Stan Bumble
language : en
Publisher: CRC Press
Release Date : 1999-06-01
Computer Generated Physical Properties written by Stan Bumble and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-06-01 with Science categories.
Computer Generated Physical Properties offers the environmental scientist a basis to predict the properties of molecules and reengineer them to remove those properties that are harmful to the environment. This technology is currently used in other fields and is now becoming popular in the environmental engineering field because of its pollution prevention and waste reduction capabilities. This book, interdisciplinary in scope, treats the physical properties of matter as generated by computers. It covers a wide variety of topics pointing towards synthesizing new molecules to substitute for reactants, intermediaries, and products in industrial processes with better physical and environmental properties than the original. The author achieves this with a spreadsheet program called SYNPROPS that operates on a PC computer with optimization features. A radar type graph - one for each property - visually sorts the various groups in order of their contribution to the property, creating the necessity for a computer to obtain answers for the structure of the optimum molecules for substitution or synthesis. The author discusses applications to biologically active molecules without side effects, including antineoplatic drugs. Additionally, he demonstrates model compounds and the applications of SYNPROPS' optimization and substitution. This book has everything you need to know about deriving properties and combinational chemistry from molecular structure.
Strengthening The Linkages Between The Sciences And The Mathematical Sciences
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 2000-05-05
Strengthening The Linkages Between The Sciences And The Mathematical Sciences written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-05-05 with Mathematics categories.
Over three hundred years ago, Galileo is reported to have said, "The laws of nature are written in the language of mathematics." Often mathematics and science go hand in hand, with one helping develop and improve the other. Discoveries in science, for example, open up new advances in statistics, computer science, operations research, and pure and applied mathematics which in turn enabled new practical technologies and advanced entirely new frontiers of science. Despite the interdependency that exists between these two disciplines, cooperation and collaboration between mathematical scientists and scientists have only occurred by chance. To encourage new collaboration between the mathematical sciences and other fields and to sustain present collaboration, the National Research Council (NRC) formed a committee representing a broad cross-section of scientists from academia, federal government laboratories, and industry. The goal of the committee was to examine the mechanisms for strengthening interdisciplinary research between mathematical sciences and the sciences, with a strong focus on suggesting the most effective mechanisms of collaboration. Strengthening the Linkages Between the Sciences and the Mathematical Sciences provides the findings and recommendations of the committee as well as case studies of cross-discipline collaboration, the workshop agenda, and federal agencies that provide funding for such collaboration.
Chemistry At The Frontier With Physics And Computer Science
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Author : Sergio Rampino
language : en
Publisher: Elsevier
Release Date : 2022-05-16
Chemistry At The Frontier With Physics And Computer Science written by Sergio Rampino and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-05-16 with Science categories.
Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields. - Combines a 'big picture' overview of chemistry as it relates to physics and computer science, including detailed guidance on tackling chemistry problems from both theoretical and computational perspectives - Treats nuclear dynamics and electronic structure on the same footing in discussions of the Born-Oppenheimer approximation - Includes examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding
Mathematical Physics In Theoretical Chemistry
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Author : S.M. Blinder
language : en
Publisher: Elsevier
Release Date : 2018-11-21
Mathematical Physics In Theoretical Chemistry written by S.M. Blinder and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-21 with Science categories.
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.
Encyclopedia Of Mathematics Education
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Author : Louise Grinstein
language : en
Publisher: Routledge
Release Date : 2001-03-15
Encyclopedia Of Mathematics Education written by Louise Grinstein and has been published by Routledge this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-03-15 with Education categories.
This single-volume reference is designed for readers and researchers investigating national and international aspects of mathematics education at the elementary, secondary, and post-secondary levels. It contains more than 400 entries, arranged alphabetically by headings of greatest pertinence to mathematics education. The scope is comprehensive, encompassing all major areas of mathematics education, including assessment, content and instructional procedures, curriculum, enrichment, international comparisons, and psychology of learning and instruction.