Hinchliffe, Alan Modelling Molecular Structures Wiley Series in Theoretical Chemistry
2. Edition - July 2000 89.90 Euro 2000. XVIII, 336 Pages, Softcover ISBN-10: 0-471-48993-X ISBN-13: 978-0-471-48993-1 - John Wiley & Sons
Short description Molecular modeling is the application of mathematical models to molecules in order to study their structure. The majority of molecular modeling is now performed using computer programs and is a valuable tool for chemists, materials scientist, biochemists and chemical physicists. Being able to visualize a molecule in 3 dimensions on screen is an asset that is widely used by academic researchers and in the chemical industry. e.g. the study of pharmaceutical molecules in drug development
From the 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
