Computational Chemistry Using the PC 2E - Couverture souple

Rogers

Couverture souple

ISBN 10 : 1560816724 ISBN 13 : 9781560816720

Editeur : Wiley-VCH Verlag GmbH, 1994

Synopsis

An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.

A propos du livre

Quatrième de couverture

Computational Chemistry Using the PC Second Edition Donald W. Rogers Computational Chemistry Using the PC, 2nd Edition, is an introduction to computational chemistry, molecular mechanics, and molecular orbital calculations using a personal microcomputer. It assumes no special computational skills or advanced mathematical training, except for previous knowledge of Basic and college–level calculus. The first part of the book provides a tool box of computational methods ranging from matrix inversion to curve fitting. Later chapters are devoted to molecular orbital calculations, molecular mechanics, and molecular graphics. The reader will gain a basic understanding of contemporary methods in molecular modeling as well as considerable insight into molecular quantum mechanics. Short theoretical introductions precede each topic. Computational Chemistry Using the PC, 2nd Edition, is suitable for both classroom use and individual study, with 50 computer projects given. All programs presented run on an IBM compatible 80386– or 486–based machine with 640 K memory and a math coprocessor, avoiding the necessity of special or expensive microcomputers. Early programs are included with the book on a single diskette, while more elaborate programs are available at moderate prices from sources listed in the appendix.

Présentation de l'éditeur

This book offers an introduction to computational chemistry, molecular orbital calculations and molecular mechanics. Hands–on problems in molecular mechanics, semi–empirical, ab initio and MO calculations are given. The need for a 2nd edition is dictated by the fast development of hardware and software over the past 3 years. It covers the great advances made in both hardware and software.

A sophisticated background is not assumed in either mathematics or computer programming. Where needed, the mathematical substructure is built up gradually. The book includes a disk with about 50 complete projects and selected output files suitable for self– study.

Détails de l'édition

• Éditeur: Wiley-VCH Verlag GmbH
• Date d'édition: 1994
• Langue: anglais
• ISBN 10: 1560816724
• ISBN 13: 9781560816720
• Reliure: Broché
• Nombre de pages: 247
• Coordonnées du fabricant: non disponible
• Personne responsable: non disponible