Chemical Modelling: Applications and Theory

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Royal Society of Chemistry, 2004 - Reference - 440 pages
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.
 

Contents

Contents
1
Symmetry
9
The General Form of a Tailormade Hamiltonian
17
Computational Considerations
25
Computeraided Drug Design 20012003
45
Applications and Theory Volume 3
62
Introduction
65
The Royal Society of Chemistry 2004
69
Photoreduction and oxidation
171
Simulation of the Liquid State
217
Phase Equilibria
229
Confined Liquids
240
Water and its Solutions
253
Numerical Methods in Chemistry
271
Symplectic Methods for the Numerical Solution of
283
Numerical Solution of the Twodimensional Schrödinger
292

Structure and Energies
74
vii
82
Orbitals and Densities
100
Excitations
104
Combinatorial Enumeration in Chemistry
126
Concluding Remarks
157
General Comments on the Bibliography of
305
Manybody Perturbation Theory and Its Application to
379
Diagrammatic Manybody Perturbation Theory
380
Diagrammatic Manybody Perturbation Theory
399
Diagrammatic Manybody Perturbation Theory
409
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