We use ab initio and molecular mechanic techniques to study catalytic reactions and various nonbonding interactions. To be able to carry out these studies, alongside previously developed methods, the Rappé group, and its collaborators, have developed the full periodic table Universal Force Field (UFF) and Reaction Force Field (RFF).

In addition, Rappé and Casewit (PhD's) have written a molecular mechanics textbook! Molecular Mechanics across Chemistry has been "warmly recommended" by the Journal of the American Chemical Society, and the Journal of Chemical Information and Computer Science adds, "[It is] the most complete coverage of molecular mechanics that I have [ever] come across... Exercises are well thought out... It is a fine textbook."


  • Congratulations to Mardi for successfully defended her thesis on August 18th and moving on to a teaching position at Simpson College in Iowa

  • On April 22nd, Dr. Rappé became a Professor Laureate of the College of Natural Sciences for his ongoing research (over 4000 citations and counting!) and involvement in sustainable chemistry.

  • Congratulations to the proud parents, Jake and Collette, on the birth of baby Augustine Joseph Nite! April 6, 2016!

  • Sung Hi Jo and Dan Henderson have officially graduated from the group with Masters Degrees. We wish them the best as they take the next steps into their futures!

  • The Rappé group is moving, June 3rd! Well, half of us are, to our new office space in C312. These are exciting times we live in.

  • ACS came to Denver! On Monday and Tuesday, March 23-24, 2015, Collette and Mardi attended the computational Sci-Mixer and Poster Session. Represent!

  • On Tuesday, March 10, 2015, Mardi held her research seminar; it went swimmingly!

  • On Tuesday, February 24, 2015, Rappé group alumna Elena Jakubikova returned to discuss her research at North Carolina State University, "Earth Abundant Solar Cells: Can Iron Complexes Serve as Photosensitizers in DSSCs?"

  • On Tuesday, February 10, 2015, Sung Hi received a pass on her Literature Seminar.

  • Congratulations to Joey, who successfully defended his thesis on Thursday, October 23, 2014! Happy day! :D

Rappé group website maintained by M. Billman. Last updated: 06/03/16.