Chemistry By Computer

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Chemistry By Computer

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Author : Stephen Wilson
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Chemistry By Computer written by Stephen Wilson and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.

Computer Software Applications In Chemistry

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Author : Peter C. Jurs
language : en
Publisher: John Wiley & Sons
Release Date : 1996-02-02

Computer Software Applications In Chemistry written by Peter C. Jurs and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-02-02 with Science categories.

Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.

Computers And Their Applications To Chemistry

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Author : Ramesh Kumari
language : en
Publisher: CRC Press
Release Date : 2002

Computers And Their Applications To Chemistry written by Ramesh Kumari and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with Computers categories.

It's not just test tubes and Bunsen burners anymore. Computers now rank at or near the top of the list of a chemist's most indispensable tools, and it's safe to say that no chemistry student will get very far without a good working knowledge of computers and the concepts of computer programming. Designed specifically to ensure undergraduate chemistry students have this basic proficiency, Computers and Their Applications to Chemistry introduces the fundamentals of computers, then builds a solid foundation in programming using the BASIC programming language and simple examples from chemistry. The author's straightforward approach moves smoothly from simple to complex ideas, from elementary input/output statements through data string manipulation and searching methods to graphics and numerical methods. The last two chapters discuss a variety of available software packages particularly useful in chemistry. Each chapter includes a number of solved examples followed by a set of review questions that reinforce and stimulate interest in the ideas presented.

Computer Chemistry

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Author : Ivar Ugi
language : en
Publisher: Springer
Release Date : 1993

Computer Chemistry written by Ivar Ugi and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Science categories.

Computers In Analytical Chemistry

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Author : R Belcher
language : en
Publisher: Elsevier
Release Date : 2013-10-22

Computers In Analytical Chemistry written by R Belcher and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.

This text is primarily intended for readers who have some background in chemistry and who wish to find out more about the ways in which computers and electronics are influencing the techniques of observing chemical systems, the acquisition of data, its storage, and its transmission from one location to another. Many important concepts - such as interfacing, data collection, data bases, information services and computer networks - are covered in an easily assimilated and comprehensive way.

Computer Aids To Chemistry

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Author : Gaston Vernin
language : en
Publisher: Ellis Horwood
Release Date : 1986

Computer Aids To Chemistry written by Gaston Vernin and has been published by Ellis Horwood this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986 with Science categories.

Computational Chemistry Using The Pc

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Author : Donald W. Rogers
language : en
Publisher: John Wiley & Sons
Release Date : 2003-10-07

Computational Chemistry Using The Pc written by Donald W. Rogers and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-10-07 with Science categories.

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.

Introduction To Computer Programming For Chemists

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Author : Thomas L. Isenhour
language : en
Publisher:
Release Date : 1972

Introduction To Computer Programming For Chemists written by Thomas L. Isenhour and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1972 with Chemistry categories.

Using Computers In Chemistry And Chemical Education

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Author : Theresa Julia Zielinski
language : en
Publisher:
Release Date : 1997

Using Computers In Chemistry And Chemical Education written by Theresa Julia Zielinski and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Education categories.

Based on how computers are used in research and industry, this timely volume provides a practical curriculum for using computers in training chemists and other professionals. It spans the full range of applications, from spreadsheets to specialized software for ab initio calculations. With contributions from experts in a variety of fields, the book will be invaluable for anyone developing a college-level course in chemistry.

Computational Chemistry Using The Pc

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Author : Donald W Rogers
language : en
Publisher:
Release Date : 1990

Computational Chemistry Using The Pc written by Donald W Rogers and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with Chemistry categories.