Chemical and Biological Engineering (CBE) research projects employing Center for Computational Research (CCR) facilities

Metabolic Engineering and Transcription Profiling: Modification of genes endogenous to the host organism to alter metabolic flux. Introduction of novel pathways by the introduction of new genes into the organism. Identification of targets for the development of antibacterial agents, and biotechnological processes optimization by identifying targets for metabolic pathway modification and eventually biocatalyst improvement. This group is led by Mattheos Koffas (CBE).

Chemistry in the Condensed Phase: Development and application of computational techniques to treat the condensed phase chemistry. This research is led by Eli Ruckenstein (CBE), Jeffrey Tilson (CCR), and David Kofke (CBE).

Catalytic Reaction Pathways: Ab-initio calculations that complement experimental studies of heterogeneous catalytic reaction pathways. Structures, energetics, and spectroscopic predictions from the calculations are compared to experimental data to help deepen the understanding of the reaction intermediates and pathways. This research group is led by Carl Lund (CBE).

Materials Processing: Ab-initio electronic structure calculations to investigate chemical species and reactions important in high temperature vapor-phase materials processing, particularly for silicon and aluminum containing compounds. Kinetic Monte Carlo simulation methods to investigate the gas phase nucleation of nanoparticles of silicon by chemical reaction. This research is led by Mark Swihart (CBE).

Chemical Engineering: Research in statistical thermodynamics, structure of complex fluids, molecular simulation, biopreservation. This research is led by Jeffrey R. Errington (CBE).