Dr. Jefferson Bates


  • 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) 


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 developing a new approach for simulating quasiparticles in condensed phases in conjunction with Dr. Richard Remsing at Rutgers University, as well as applying DFT for collaborations with inorganic and organic chemists alike. 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: 

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).

JEB, N. Sengupta, J. Sensenig, & A. Ruzsinszky, "Adiabatic connection without coupling constant integration," J. Chem. Theory Comput., 14, 297 (2018).

N. K. Nepal, A. Ruzsinszky, & JEB, "Rocksalt or cesium chloride? Investigating the relative stability of the cesium halide structures with Random Phase Approximation based methods," Phys. Rev. B, 97, 115140 (2018).

Title: Associate Professor, Research Mentor
Department: Department of Chemistry

Email address: Email me

Phone: (828) 262-2965

Office address
GWH 413