- 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
*D*1 through*D*4. - 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
*D*2 and*D*3 in acetylcholine. - A schematic diagram defining the vectors relating to the
correction of dihedral angle
*D*2 in acetylcholine.

Wed Sep 24 12:24:18 BST 1997