Faculty and Undergraduate Student Research Database

The control of chemical transformation via catalysis is both an exceptional intellectual challenge and critically important to the Nation. Catalysis is central to energy production and utilization, to chemical manufacturing, to the minimization of environmental impact, and it has been arguably the single most important agent for sustainable development in the developing world. The revolutions in nanotechnology and high performance computing provide unprecedented new opportunities to elucidate the fundamental principles governing the control of chemical transformation by catalysts. Indeed, the coupling of theory, modeling and simulation with experiment will provide the most profound insights into catalyst behavior and thus enable the design ...

Advanced computational electronic structure methods will be used to calculate the geometries, vibrational frequencies, energetics, and excited state properties of important compounds of biological interest. Both correlated molecular orbital theory and density functional theory will be used. The focus of the work is on charging of peptides for explaining mass spectrometry results for both cationic and anionic peptides. The cationic work will focus on transition metal ion charging. Both types of studies are relevant to the study of the Human proteome....

We are interested in developing a fundamental and predictive understanding of actinide chemistry in aqueous solution under conditions relevant to nuclear-waste storage and reprocessing of spent fuel to address aggregate and colloid formation. Intractable, small aggregates in nuclear-waste streams can impair clean-up, forcing a low-level waste stream to be treated as high-level waste, thereby increasing treatment costs. Metal oligomers, aggregates, clusters, nanophases and colloids are ubiquitous in aqueous chemistry. Thought to form via the condensation reactions of hydrolyzed metal ions, intrinsic dissolved aggregates or colloids are generally described as poly-dispersed hydroxides or hydrous oxides with varying stoichiometry and no well-d...