Research Interests

My approach to computational chemistry has included two steps. First, the identification of an interesting chemical problem, which is poorly described by current computational methods. Second, the application of previously ignored methods or the development of novel methods to properly explain the behavior of this chemical system. The behavior of chemical systems can be explained by the behavior of the electrons within the system. The behavior of electrons is described by the Schrodinger Equation: Save for some simple systems, the Schrodinger Equation is intractable, therefore approximations must be introduced. I attempt to use methods that rationally introduce minimal approximations.


My undergraduate research involved the ssNMR chemical shift prediction of triphenylsilanol using density functional theory (DFT). This problem was difficult because triphenylsilanol has 8 chemically unique silicon sites resulting in 8! or 40,320 possible assignments. A work-flow that would successful determine the difficult triphenylsilanol chemical shifts could then be applied to any system of interest. This project is still underway, and progress was presented at the 2015 National ACS conference in Denver, CO. This research was carried out in collaboration with Dr. Iuliucci of Washington and Jefferson college and Dr. Madura of Duquesne University.


My graduate research involve the application of quantum Monte Carlo (QMC) methods to hydrogen bonding systems. Hydrogen bonding systems, such as water, are critical for life. However the “standard” quantum mechanics methods, specifically DFT, have well documented failings when describing the hydrogen bond. QMC methods are stochastic, or random, in nature and scale extremely well with system size. This makes QMC a logical choice for large systems, additionally QMC does not make uncontrolled approximations unlike DFT methods. Results from the treatment of the water dimer are going to be presented at the 2016 National ACS conference in San Diego, CA. This research was carried out under the direction of Dr. Madura at Duquesne University.