Collaborations

Gerald V. (Jerry) Gibbs - Virginia Tech, Geosciences (Emeritus). Computational studies of the electronic and geomeric structure of oxide materials. Hartree-Fock and Density Functional calculations are being used to examine the relationships between geometric structure, bond critical points, valence charge density distributions and the Electron Localization Function for insight into the chemistry and reactivity of lone-pair electronic states, defects, and surfaces.

Nancy L. Ross - Virginia Tech, Geosciences. Computational studies of H atom incorporation in silicate and aluminosilicate materials. The role of defects (vacancies, substitutional impurities, etc.) is of particular interest.

S. Ted Oyama - Virginia Tech, Chemical Engineering. Experimental studies of the stoichiometry, structure and reactivity of transition metal carbide (Mo2C) and phosphide (Ni2P) single crystal surfaces. The chemistry of interest is the heteroatom (S,N,O) removal important in catalytic hydroprocessing applications.

Doug A. Bowman - Virginia Tech, Computer Science. User-centered development of scientific visualization tools. Work is done in direct collaborations with computer scientists to provide tools for the visual analysis of output from electronic structure calculations.