噓 tengharold:stop posting crap. 12/13 16:54
By Andrew R. Leach
Useful concepts in molecular modelling
Potential energy surfaces
An introduction to computational quantum mechanics
Hartree-Fock equations
Huckel theory
ab initio methods, density functional theory and solid-state quantum mechanics
Open-shell systems
Valence bond theories
Density functional theory
Quantum mechanical methods for studying the solid state
The future role of quantum mechanics
Empirical force field models
Bond stretching
Angle bending
non-bonding interactions
electrostatic interactions
van der waals interactions
hydrogen bonding
force field models
Conformational analysis
The use of molecular modelling and chemoinformatics to discover and design
new molecules
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