Introduction to Theoretical Organic Chemistry and Molecular Modeling

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9781560819370: Introduction to Theoretical Organic Chemistry and Molecular Modeling
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This text provides an introduction for chemists with a limited mathematical background, yet who need a working understanding of quantum chemistry as applied to problems in organic chemistry. It covers molecular modelling software, and offers a guide to the scope of each program.

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Introduction to Theoretical Organic Chemistry and Molecular Modeling William B. Smith Introduction to Theoretical Organic Chemistry and Molecular Modeling was written by an organic chemist with the needs of practicing organic chemists and students of organic chemistry in mind. Many organic chemists possess a minimal mathematical background or knowledge of theoretical chemistry. At the same time, if they are to stay current, they need to acquire a solid understanding of quantum chemistry as it applies to problems in organic chemistry. The author uses Hückel molecular orbital theory as a pedagogical means to explain modern theoretical methods and introduce more advanced techniques. The mathematics needed is developed with only a minimal background from earlier course work, and the book includes numerous worked examples and exercises. Both students and practicing organic chemists will profit from the discussion of currently available computational software. The scope and limitations of each program are outlined, and specific examples of input and output for several of the most popular software packages are provided. Also available Reviews in Computational Chemistry K. Lipkowitz and D. Boyd (eds.) Hardcover (ISSN 1069-3599)

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9780471186434: Introduction to Theoretical Organic Chemistry and Molecular Modelling

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ISBN 10:  0471186430 ISBN 13:  9780471186434
Publisher: Wiley-VCH, 1996
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