KELTY RESEARCH GROUP
Center for Computational Research
Modified proline moieties.
Investigators: Jeffery Raab, Sara Lamcaj, Rory Vander Valk
Newly reported modifications to proline (M. Raj, Auburn) are being investigated to help determine their potential as turn enhancing peptides for drug discovery
Secondary amine hydrogenolysis on Pd surfaces.
Investigators: Frank Hung, Rory Vander Valk, Prof. Robt. Augustine
Computational methods are used to investigate the trends in catalysis of secondary amines on Pd surfaces as an aid in interpreting kinetics results.
Yttrium Stabilized Zirconia.
Investigators: Angelique McFarland, Rory Vander Valk
Diffusion of overlayers of Y2O3 are investigated using classical MD methods to predict the rate of diffusion of yttrium atoms into the bulk zirconia.
Doped hafnium oxide
Investigators: Joshua Steier, Rory Vander Valk, Prof.M.A. Sahiner
Plane-wave DFT methods are used to investigate the structural and compositional properties of doped hafnium oxide bulk materials to aid in interpretation of experimental results.
Defects in silica
Investigators: Rory Vander Valk, Prof. M.A. Sahiner
Plane-wave DFT methods are used to predict and interpret experimental results of substitutional and interstitial defects in bulk silica
Nitrogen oxide adsorption on chromium oxide
Investigators: Dan Guererro, Prof. Jose Lopez
Plane-wave DFT methods are used to model the adsorption of NOx species on chromium oxide as an aid to interpret corrosion inhibition on steel surfaces
