Modelling Molecular Structures

Alan Hinchliffe (Autor)

Buch | Softcover

360 Seiten

2000 | 2nd edition
John Wiley & Sons Inc (Verlag)
978-0-471-48993-1 (ISBN)

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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.

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.

Alan Hnchliffe Department of Chemistry, UMIST, Manchester, UK

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

Erscheint lt. Verlag	26.7.2000
Reihe/Serie	Wiley Tutorial Series in Theoretical Chemistry
Verlagsort	New York
Sprache	englisch
Maße	155 x 224 mm
Gewicht	539 g
Themenwelt	Informatik ► Grafik / Design ► Digitale Bildverarbeitung
	Mathematik / Informatik ► Mathematik ► Angewandte Mathematik
	Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie
	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
ISBN-10	0-471-48993-X / 047148993X
ISBN-13	978-0-471-48993-1 / 9780471489931
Zustand	Neuware