Research Interests
Mechanisms in Homogeneous Catalysis
We use a combination of experimental end computational
techniques to elucidate the reaction mechanisms of
organic transformations catalyzed by transition metal
complexes. Several recent examples can be found in the
list of publications.
Current projects are mostly focused on coupling
reactions catalyzed by palladium and iron.
Molecular Mechanics Force Fields
I am generally interested in the inner working and performance of
molecular mechanics force fields. For example, we have
evaluated
the accuracy in conformational energies for simple organic
compounds for several commonly used force fields. We have
also developed a fairly general procedure for
automatic parameterization
of force fields, currently geared for use with
MacroModel,
but easily extended to other packages running under Unix.
The procedures will eventually be shared here
(whenever I find the time for it...).
Molecular Modeling of Transition Metal Complexes
Application of force field methodology to metal complexes
poses some special problems, and usually require specialized
treatment of bonds and angles involving the metal. We have
found the MacroModel
package suitable for many of our problems. We develop parameters
for these types of complexes using our own
parameterization methodology,
generally based on a combination of crystal structures and quantum
chemical data. For the latter, we mostly use DFT methods in
Jaguar or
Gaussian.
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