Graduate Student

Contact Info

Office:
CCQC 520
Phone Number:

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.

Education:

Ph.D. Chemistry, University of Georgia                                                                                   

B.S. Biochemistry & Molecular Biology, Liberty University                                                                                      

B.S. Mathematics, Liberty University                                                                                    

Research Interests:

Computational Quantum Chemistry

Selected Publications:

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.

Of note:

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