COMPUTATIONAL CHEMISTRY DE ERROL LEWARS PDF

Lewars auth. 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. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to and Many calculations included by the author serve to illustrate and to show the scope of various methods. The main methodologies, e.

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Lewars obtained his Ph. Woodward at Harvard on vitamin B12, and with J. King at the University of Western Ontario on organosulfur compounds.

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. Inhaltsangabe 1. An outline of what computational chemistry is all about. The concept of the potential energy surface. Molecular mechanics. Introduction to quantum mechanics in computational chemistry. Ab initio calculations. Semiempirical calculations.

Density functional calculations. Some "special" topics: a solvation, b singlet diradicals, c a note on heavy atoms and transition metals.

Selected literature highlights, books, websites, software and hardware. Rezensionen From the reviews of the second edition: "The purpose of this volume Literature references are clear, extensive, appropriate, and current, making the volume an excellent research source. Summing Up: Highly recommended. Johnson, Choice, Vol. The author does an outstanding job of balancing theoretical background with practical application to keep the text engaging and relevant.

This is an excellent introduction and reference book for anyone with an interest in the subject. This is a thoroughly outstanding and motivational text. Summing Up: Essential. Upper-division undergraduates and above; faculty and professionals.

Viste, Choice, Vol.

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Computational Chemistry

Lewars Errol G. Lewars obtained his Ph. Woodward at Harvard on vitamin B12, and with J. King at the University of Western Ontario on organosulfur compounds.

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The final prices may differ from the prices shown due to specifics of VAT rules About this Textbook 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. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to and Many calculations included by the author serve to illustrate and to show the scope of various methods. The main methodologies, e. This textbook is intended for undergraduate and graduate students working in computational and theoretical chemistry courses and for researchers in universities and industry to whom computational chemistry may be useful. It may be used for self-study or with an instructor.

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