List of Figures

• Illustration of supercell geometry for a molecule.
• Example of pseudowavefunction and pseudopotential.
• Graph of convergence of total energy of molecule with supercell side length.
• Overlap populations of methanol.
• Mulliken charges for isolated Brønsted acid site in zeolite.
• Bond populations for O--H bonds in the methanol-zeolite adsorbed complex.
• Mulliken charges for methanol adsorbed in 8 ring of zeolite structure.
• Graph of overlap population against Mulliken electronegativity difference.
• Graph of overlap population against Pauling electronegativity difference.
• Graph of effective valence charge against Mulliken electronegativity difference.
• Graph of bond modulus against Mulliken overlap population.
• Spin density isosurface plot for a unit cell of FeO.
• The acetylcholine molecule showing the definitions of dihedral angles D1 through D4.
• Conformational energy map for central dihedral angles of acetylcholine resulting from unrelaxed calculations.
• Energy surface of acetylcholine with respect to the two central dihedral angles for relaxed molecular structures.
• Plot of energy difference between static and relaxed calculations of the total energy of acetylcholine.
• The calculated ground state conformation of acetylcholine.
• The Mulliken charges of the acetylcholine molecule ground in its state.
• The absorption spectrum of cytochrome P450-CO complex.
• The catalytic cycle of cytochrome P450.
• A representation of with bound camphor.
• The active site of substrate-free .
• The UV difference spectra obtained by the addition of a substrate or inhibitor to cytochrome P450.
• The active site of camphor-bound .
• The active site of metyrapone-bound .
• The active site of camphane-bound .
• Calculated charge- and spin-densities of the ligand-free active site of .
• Calculated charge- and spin-densities of the camphor-bound (substrate-bound) active site of .
• Graph of fraction of HS character against calculated spin.
• Schematic diagrams of the systems modelled and the results of calculations of the spin and charge on the in each system with and without an -coordinated water molecule.
• Schematic diagrams of the modified substrate analogue-bound complexes of and the results of calculations of the spin and charge on the with and without an -coordinated water molecule.
• A schematic diagram defining the planes relating to the constraints on the dihedral angles D2 and D3 in acetylcholine.
• A schematic diagram defining the vectors relating to the correction of dihedral angle D2 in acetylcholine.