Chemistry as an exact science.- Computational bottlenecks in
molecular orbital calculations.- Variational transition state
theory calculations of concerted hydrogen atom tunneling in water
clusters and formaldehyde / water clusters.- Double many-body
expansion potential energy surface for O4(3A), dynamics of the
O(3P) + O3(1A1) reaction, and second virial coefficients of
molecular oxygen.- The self-consistent reaction field model for
molecular computations in solution.- New symmetry theorems and
similarity rules for transition structures.- A topological analysis
of macromolecular folding patterns.- Molecular mechanics.-
Predicting the three-dimensional structure of proteins by
homology-based model building.- Understanding chemical reactivity
through the intersecting-state model.- The states of an electron
pair and photochemical reactivity.- Ab-initio modelling of chemical
reactivity using MC-SCF and VB methods.- The supra-supra mechanism
of forbidden and allowed cycloaddition reactions: an analysis a VB
model.- Excited state proton transfer reactions.- An exploratory
study to correlate experimental and theoretical acidities of
organic molecules.- Molecules with "volcanic" ground hypersurfaces.
Structure, stability and energetics.- Molecular hydrogen as a
ligand in transition metal complexes.- Molecular orbital studies of
reductive elimination reactions.- Laboratory projects in
computational organic chemistry.
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