Modelling Molecular Structures

by Alan Hinchliffe

Overview

The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.
Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.
Covering developments in the field since the first publication, this title also includes updated text and new material on:
* Molecular Dynamics
* Dealing with the Solvent
This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling.

Product Details

ISBN-13:	9780471489931
Publisher:	Wiley
Publication date:	10/03/2000
Series:	Wiley Series in Theoretical Chemistry , #3
Edition description:	2nd ed.
Pages:	360
Product dimensions:	6.10(w) x 8.80(h) x 0.78(d)

About the Author

Alan Hnchliffe
Department of Chemistry, UMIST, Manchester, UK

Table of Contents

Series Preface
Preface to the First Edition
Preface to the Second Edition
Prerequisites
Molecular Mechanics
Dynamics
The Hydrogen Molecule Ion
The Hydrogen Molecule
The Electron Density
The Hartree-Fock Model
The Hückel Model
Neglect of Differential Overlap Models
Basis Sets
Ab Initio Packages
Electron Correlation
Slater's X Model
Density Functional Therory
Potential Energy Surfaces
Dealing with the Solvent
Primary Properties and their Derivatives
Induced Properties
Miscellany
References
Index

Editorial Reviews

"... this excellent handbook should be on the desk of all interested in the use of computational methods in chemistry...." (Applied Organometallic Chemistry, March 2001)

From the Publisher

A textbook for a senior undergraduate or beginning graduate course introducing the techniques of modeling molecules using the modern graphical computer software now available. Hinchliffe (chemistry, U. of Manchester) spends little time on chemical reaction theories and assumes some basic knowledge about mechanics, but reviews the prerequisite knowledge in an initial chapter. Because he speaks to budding scientists in any of the fields that model molecules<-- >including biology and all its specialties, chemistry, materials science, and astrophysics<-->he assumes no specialized background in any one. The 1995 first edition was itself a rewrite and expansion of his small published in 1988. Annotation c. Book News, Inc., Portland, OR (booknews.com)

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