Modeling hydrogen adsorption in graphitic fullerene nanotubes, boron-carbide nanotubes, and other novel adsorbents; Predicting the ability to separate isotropic mixtures based on quantum molecular sieving; exploring the behavior of quantum fluids in bulk and confined environments; Developing highly accurate potential models completely from first principles electronic structure calculations; Designing adsorbents for environmentally important pollutants such as mercury, hydrogen sulfide and sulfur dioxide; Elucidating chemisorption and reaction mechanisms of small molecules on metal surfaces.
