The group uses molecular mechanics and ab initio electronic structure techniques to study catalytic reactions such as olefin polymerization; the selective oxidation of methane and olefins. Both polymerization and oxidation have been cited by the Vision 2020 Catalysis Report as critical applications.
A recent development has been the computation of the elastic properties
To be able to carry out these studies, the Rappe' group, and its collaborators,
have developed the full periodic table Universal Force Field (UFF) [over 500 citations!]
and the RFF (Reaction Force Field). Look here for monthly updates on the
publication of this unique methodology.
Check out rotatable images of a polymerization transition state
and an olefin oxidation
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