The Rappe' Group Does Theoretical Catalysis
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
of nanotubes
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
transition state.
Are you a chemistry major in your junior year? Do you want a job doing theoretical research this summer? In Colorado? And get paid for it? Then point your browser to our online application.
Molecular Mechanics across Chemistry has been "warmly recommended" in a 1998 review published in the Journal of the American Chemical Society.
The Journal of Chemical Information and Computer Science adds, "...the most complete coverage of molecular mechanics I have come across." Furthermore, "...exercises are well thought out..." and Molecular Mechanics across Chemistry is "... a fine textbook."
For yet another positive opinion, click on over to a web review of the book by GeneView.
Take a look at the book's table of contents.
You can buy Molecular Mechanics across Chemistry online through Amazon.com or Barnes and Noble.
| New | Alumni & Members | Science | Molecules | Chem Home |
Selected Publications
E-mail professor Rappe'
at anthony.rappe@colostate.edu