From jkl -8 at 8- ccl.net Tue Apr 1 08:00:56 2003 -0500 Return-Path: Message-ID: From: Emma Roberts To: "'jkl ^%at%^ ccl.net'" Cc: "'elewars '" Subject: New Book on Computational Chemistry Date: Tue, 1 Apr 2003 07:53:37 -0500 Emma Roberts, PhD Senior Publishing Editor (Chemistry) Kluwer Academic Publishers 241 Borough High Street London SE1 1GB UK Email: emma.roberts _-at-_)wkap.com Tel: +44 (0) 20 7940 8482 Fax: +44 (0) 20 7940 7496 ______________________________ ==================================================================== Computational Chemistry: Introduction to the Theory and Applications of Molecular Quantum Mechanics by Errol Lewars. Dear Colleagues, We are pleased to announce this recently published book title, available as both a hardback and paperback. Please find below some brief details as well as an abbreviated Table of Contents. If you require further information, please contact me or see: http://www.wkap.nl/prod/b/1-4020-7285-6 Best wishes, Emma Roberts Senior Publishing Editor (Chemistry) Kluwer Academic Publishers E-mail: emma.roberts "-at-" wkap.com -------------------------------------------------------------------- Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: * potential energy surfaces * simple and extended Hückel methods * ab initio, AM1 and related semiempirical methods * density functional theory (DFT) Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. Table of Contents Chapter 1: An outline of what computational chemistry is all about Chapter 2: The concept of the potential energy surface Chapter 3: Molecular mechanics Chapter 4: Introduction to quantum mechanics in computational chemistry Chapter 5: Ab initio calculations Chapter 6: Semiempirical calculations Chapter 7: Density functional calculations Chapter 8: Literature, software, books and websites Approximately 470 pages -------------------------------------------------------------------- ====================================================================