Chemical Modelling: Applications and TheoryChemical 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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Common terms and phrases
accurate algorithm applications approach atoms basis set behaviour CCSD(T Chem chemical Chemistry co-workers coefficients combinatorial complexes components compounds Comput correlation effects coupled cluster D.J. Klein density functionals density-functional calculations density-functional methods density-functional theory derivatives described developed diagrams diffusion dipole discussed Eckart eigenvalues enumeration error excitation experimental Factorial finite fluid generalized-gradient geometry graphs Hamiltonian Hartree-Fock hydrogen bonds hyperpolarizability initio interactions internal coordinates invariant involving isomers kinetic Lett linear liquid Lukovits MATCH Commun Math matrix molecular dynamics molecules motion nuclear nuclei Numerov's method obtained order symplectic integrator Padé approximants parameters particle permutation perturbation theory pharmacophore phase Phys polarizability pore potential problem properties Quantum reaction rotational Rücker Schrödinger equation second order simulation Struct structure subgraphs symmetry symplectic integrator Table temperature theoretical third order tions total energies transition Trinajstić values vertex vertices vibrational viscosity zeolites