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Modelling Molecular Structures. 2nd Edition. Wiley Series in Theoretical Chemistry

  • ID: 2178297
  • Book
  • July 2000
  • Region: Global
  • 354 Pages
  • John Wiley and Sons Ltd
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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.
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Series Preface

Preface to the First Edition

Preface to the Second Edition


Molecular Mechanics


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



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Alan Hinchliffe
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