Institute for Computational Molecular Science

Researchers at the Institute for Computational Molecular Science (ICMS) apply principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations.

Researchers use or adapt existing software to perform ab initio electronic structure calculations, all-atom and coarse grained classical molecular dynamics and Car-Parrinello and Born-Oppenheimer ab initio molecular dynamics simulations. These simulations help interpret experimental results and gain understanding from a microscopic perspective.                                                       

Michael Klein, Director                                                            

Bio-Life Building, Suite 113

Department of Chemistry

1900 North 12th Street
Philadelphia PA 19122