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Computational Chemistry
Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Langbeschreibung
The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and reinforce the reader's understanding, and to encourage deeper thought. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to 2009 and 2010. Many calculations included by the author serve to illustrate and to show the scope of various methods.
Inhaltsverzeichnis
1. An outline of what computational chemistry is all about.- 2. The concept of the potential energy surface.- 3. Molecular mechanics.- 4. Introduction to quantum mechanics in computational chemistry.- 5. Ab initio calculations.- 6. Semiempirical calculations.- 7. Density functional calculations.- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals.- 9. Selected literature highlights, books, websites, software and hardware.
Prof. Dr. E.G. Lewars Errol G. Lewars obtained his Ph.D. with Peter Yates at the University of Toronto, synthesizing "unnatural products", then worked with R. B. Woodward at Harvard on vitamin B12, and with J. F. King at the University of Western Ontario on organosulfur compounds. He is currently Professor of Chemistry at Trent University, Peterborough, Ontario, Canada. The development of methods which provided a realistic assessment of the properties of unknown compounds induced him to move into computational chemistry. His work "Computational Chemistry. An Introduction to the Theory and Applications of Molecular and Quantum Mechanics" (published by Kluwer, 2003) was named as CHOICE magazine's "Outstanding Academic Title" of 2004.
ISBN-13:
9789048138623
Veröffentl:
2010
Seiten:
664
Autor:
Errol G. Lewars
eBook Typ:
PDF
eBook Format:
EPUB
Kopierschutz:
1 - PDF Watermark
Sprache:
Englisch
90,94 €*
Lieferzeit: Sofort lieferbar
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