Theoretical/Computational

Theoretical/Computational methods have reached new heights of depth and accuracy.  This group applies these methods to new areas of research including nanotechnology, energy flow, novel methods of chemical bonding, and very weak molecular interaction.

Alexander I. Boldyrev

Alexander I. Boldyrev

Professor

Physical Chemistry

Nonstoichiometric molecules, clusters, and materials; high-spin moleculess

web page

 

David Farrelly

David Farrelly

Professor

Physical Chemistry

Intramolecular energy flow, chaotic dynamics

web page

 

 

Steve Scheiner

Steve Scheiner

Professor and Department Head

Computational Chemistry

Hydrogen bonds, proton transfers

web page

 

Tapas Kar

Tapas Kar

Research Assistant Professor

Physical Chemistry

Chemical modification of Fullerenes and Nanotubes, III-V Nanotubes junctions, SLDB and ONIOM, NLO and H- bonds

web page