Department of Chemistry and Fermentation Sciences

Education: 

• Ph.D. Chemical and Material Physics; University of California Irvine (Irvine, CA)
  • Mentor: Dr. Filipp Furche
  • His graduate work focused on the application of density functional theory to novel lanthanide and transition metal chemistry. He also developed new quantum mechanical methods to predict absorption spectra and applied them to predict the spectra of seven never-before-seen divalent lanthanide oxidation states.

Professional Experience:  

• Dr. Jefferson Bates has been at Appalachian since 2017 
  • He teaches general and physical chemistry courses.
• Postdoctoral Associate, Temple University (Philadelphia, PA)
  • Mentor: Adrienn Ruzsinszky and John Perdew.
  • At Temple, Dr. Bates explored his interest in challenges in solid-state chemistry and physics and developed a new method for predicting accurate pressure-induced structural phase transitions.
• Postdoctoral Associate, Northwestern University (Evanston, Illinois) 

Research/Interests: 

Dr. Bates has been interested in theoretical chemistry and its applications in quantum chemistry since his undergraduate studies at William and Mary. In graduate school, Dr. Bates pursued novel method development in Density Functional Theory (DFT) for calculating UV/Vis spectra and chemical reaction energies, applying them to characterization and discovery of 7 novel divalent lanthanide species, as well as the first divalent uranium complex isolated in solution.

More recently, Dr. Bates has been awarded an NSF RUI grant, in collaboration with Dr. Gary Guillet at Furman University, to study novel extended metal atom chain (EMAC) complexes. Utilizing a suite of electronic structure methods, including semilocal density functionals, the random phase approximation and multireference methods, Dr. Bates’ group works in tandem with Dr. Guillet’s group to fully characterize the novel complexes synthesized at Furman. From correlating the molecular structure with the electron configuration to predictions of the UV/Vis spectrum, electronic structure calculations have been crucial for understanding the metal-metal bonding inherent in EMAC complexes. Some of these compounds have even shown single-molecule magnet behavior, a fascinating phenomenon where a single molecule behaves like a macroscopic magnet. If you're interested in learning more about how computers play a role in chemistry or theoretical chemistry in general, please reach out for more information about our group!

Selected Publications: 

L. M. Everhart, J. A. Derteano, JEB, "Tension between predicting accurate ground state correlation energies and excitation energies from adiabatic approximations in TDDFT", J. Phys. Chem., 156, 084116 (2022).

A. Hamstra, Y. Cai, Z. Reynolds, C. S. Griffin, A. L. Rheingold, N. J. Schaaf, E. Sinn, JEB, A. J. Weerasinghe, "Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G‐type Nerve Agents", J. Fluoresc., 32, 961-967 (2022).

R. C. Remsing & JEB, Effective Mass Path Integral Simulations of Quasiparticles in Condensed Phases," J. Chem. Phys, 153, 121104 (2020).

N. K. Nepal, S. Adhikari, JEB, & A. Ruzsinszky, "Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation," Phys. Rev. B, 100, 045135 (2019).

T. Olsen, C. Patrick, JEB, A. Ruzsinszky, & K. Thygesen, "GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies," NPJ Comput Mater, 5, 106 (2019).