Theoretical studies are conducted to understand surface structures, particularly structures formed during oxidation. Multiple approaches are taken to build theoretical modes that make predictions comparable with experimental results. They include conducting Monte Carlo simulations and using object-oriented languages such as Python. Density function theory (DFT) is further employed to calculate energies of different morphologies and processes. The BLESS (Biola Low-Emission Scientific Supercomputer) cluster of 156 cores has been built and is being maintained for DFT calculations.
I am using computational chemistry to study the spectroscopic effects related to intermolecular interactions in both natural and synthetic fluorescent materials. In this work, students and I prepare materials and characterize them by collecting vibrational, absorbance, and fluorescence spectra. We then compare this experimental data to the results of theoretical calculations performed on BLESS, the Biola Low-Emission Scientific Supercomputer, a solar-assisted 40-node computing cluster housed in Bardwell Hall.
This research interest grew naturally out of my work in biomedical assay development, and has grown to encompass difficult problems in chromatography, electrophoresis, and even real time audio processing (pitch and voice recognition, etc.). For example, students and I analyze many simultaneous measurements of a musical instrument (e.g. time, wavelength, frequency, and spatial coordinates) where multiple interferences make analysis difficult by conventional methods. My work in this area is very applied, and done often in a consulting role or in support of a specific research problem.