Computational chemists use computers to solve chemical problems. Today’s amazing increase in computer capabilities makes it possible to accurately explore the structure and energetic of small molecules, and model the behavior of thousands of atoms to study how a molecule is influenced by a surface. This relatively new field of chemistry can be explored through the use of readily available software, by the creation of new software to implement novel algorithms, or by adapting existing software to exploit new computer hardware (an interesting new direction is the use of graphics processors in place of conventional CPU’s).
Students can collaborate with Drs. Augspurger and Falcetta on several projects:
Reactions and Potential Energy Surfaces of Organic Molecules
Structure and Spectroscopy of Oraganometallic Compounds
Electronic Structure of Catalytic Surfaces
Properties of Ions and Ion-Molecule Complexes