Catalysis and Energy Chemistry
My group has a long-standing interest in chemical catalysis, especially using organometallic compounds. We've studied polymerization and methane activation catalysts. As well as some other catalytic topics. More recently, I've been working with the Kemp and Goldberg groups to investigate their Pd oxidation catalysts. We also have a long-standing interest in electrocatalysis, both in biological enzymes and their simpler analogues, as well as on solid electrode surfaces. We've also looked at hydrogen storage for potential use by fuel cells.
We have just begun a project to consider the multiscale modeling of thermal runaway in transportation Li-ion batteries.
Nanotechnology and Quantum Computing
We have a long standing interest in semiconductor growth and reconstruction, that was originally based in some efforts on Si and GaN (unpublished) growth. We have also considered some simple rotaxane based molecular switches.
We also model solid state semiconductor qubits in silicon. We've looked at both donor-based systems and quantum dots as spin-based qubits. We're interested in developing accurate enough simulation tools so that we can help determine the best devices and potentials to achieve single-electron behavior in these devices. We're also interested in understanding enough about the operations on these qubits to model noise and decoherence properties. We also are interested in techniques for moving qubits around, mostly centered around the CTAP procedure.
Combustion and Detonation
We have investigated the reaction pathways of nitramine-based high explosives, in particular HONO elimination pathways, and have developed detailed reaction mechanisms for RDX and HMX based on these studies.
Methodology
My graduate work developed faster algorithms for two-electron integrals in electronic structure algorithms using pseudospectral approaches, as well as faster convergence techniques, work that is currently released in Schrodinger's Jaguar program. As a postdoc, I investigated QM/MM methods for enzyme catalysis. Later, we considered some improved methods for QMC simulations.
More recently, I've looked at density matrix purification techniques (mostly based on the excellent work of Niklasson at Los Alamos) and other methods to speed eigensolvers for quantum chemistry and density functional theory. We have also investigated exact exchange methods to find orbital-dependent density functionals. We have also looked into LMTO work for Lanthanide and Actinide compounds; my interest was in seeing how well these methods could be parallelized.
Being a quantum chemist means that we also generally have to interface with other techniques like molecular dynamics and Monte Carlo techniques, via multiscale modeling techniques.
