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Computational chemistrya practical g...

Young, David C.,1964-

Computational chemistrya practical guide for applying techniques to real world problems /

紀錄類型:	書目-電子資源 : 單行本
正題名/作者:	Computational chemistry/ David C. Young.
其他題名:	a practical guide for applying techniques to real world problems /
作者:	Young, David C.,
出版者:	New York :Wiley,c2001.
面頁冊數:	1 online resource (xxiv, 381 pages) :illustrations.
附註:	Includes index.
標題:	Chemistry - Mathematics. -
電子資源:	Click here for online access to this book (查閱全文) (EBSCO eBook)
ISBN:	0471458430 (electronic bk.)
ISBN:	9780471458432 (electronic bk.)
ISBN:	9780471220657 (electronic bk.)
ISBN:	0471220655 (electronic bk.)

Computational chemistrya practical guide for applying techniques to real world problems /
Young, David C.,1964-

Computational chemistrya practical guide for applying techniques to real world problems /[electronic resource] :David C. Young. - New York :Wiley,c2001. - 1 online resource (xxiv, 381 pages) :illustrations.

Includes index.

PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 3. Ab initio Methods; 4. Semiempirical Methods; 5. Density Functional Theory; 6. Molecular Mechanics; 7. Molecular Dynamics and Monte Carlo Simulations; 8. Predicting Molecular Geometry; 9. Constructing a Z-Matrix; 10. Using Existing Basis Sets; 11. Molecular Vibrations; 12. Population Analysis; 13. Other Chemical Properties; 14. The Importance of Symmetry

A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers.Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the c.

ISBN: 0471458430 (electronic bk.)Subjects--Topical Terms:

1000066775
Chemistry
--Mathematics.Index Terms--Genre/Form:

172687
Electronic books.

LC Class. No.: QD39.3.M3 / Y68 2001eb

Dewey Class. No.: 542/.85

National Agricultural Library Call No.: QD39.3.M3 / Y68 2001

Computational chemistrya practical guide for applying techniques to real world problems /
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