Currently, I focus on using ab initio quantum mechanical methods to solve electronic structure problems for small, gas-phase molecules that are important for combustion chemistry and atmospheric chemistry. This entails using computers to solve various approximations to the electronic Schrödinger equation. I'd like to expand my computational expertise to molecular dynamics simulations of both small and large molecules. I'm also interested in returning to my undergraduate biochemistry roots by studying the physical organic chemistry of pharmaceutically relevant molecules.
Ph.D. Chemistry, University of Georgia
B.S. Biochemistry & Molecular Biology, Liberty University
B.S. Mathematics, Liberty University
Computational Quantum Chemistry
Estep, Morgan, Winkles, Abbott, Villegas-Escobar, Mullinax, Turner, Wang, Turney, Schaefer. Radicals Derived from Acetaldehyde and Vinyl Alcohol. Phys. Chem. Chem. Phys., 2017, 19, 27275-27287.
Estep and Schaefer. The Methylsulfinyl Radical CH 3 SO Examined. Phys. Chem. Chem. Phys., 2016, 18, 22293-22299.
Narendrapurapu, Richardson, Copan, Estep, Yang, Schaefer. Investigating the Effects of Basis Set on Metal–Metal and Metal–Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correla on Consistent Basis Sets with 35 Density Functionals. J. Chem. Theory Comput., 2013, 9, 2930–2938.
Philbrook Scholar Award – UGA Department of Chemistry
Graduate School Assistantship Award - UGA
Outstanding Student Award – Liberty University School of Health Sciences
James Lewis Howe Award – ACS Virginia Blue Ridge Section