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Dr. Zachary R. Lee

Dr. Zachary LeeAssistant Professor of Chemistry
Program/Dept: Biology and Chemistry
Degrees, Licensures, and Certifications: B.S. Chemistry, Georgia Southern University; M.S. Chemistry, The University of Alabama; Ph.D. Chemistry, The University of Alabama
Research Interests: Physical chemistry, whether it be quantum mechanics, statistical mechanics, or kinetics and thermodynamics, consistently proves to be a difficult and intimidating discipline for many undergraduate chemistry majors. As such, computational chemistry can provide an excellent tool for bridging this learning gap while also providing a opportunity for fundamentally sound research experience for undergraduate students. My current research interests include using high accuracy computational chemistry methods, mainly density functional theory (DFT) and correlated molecular orbital (MO) methods like MP2 and CCSD(T), on various cluster models to predict the interactions of acid gases like SOx, NOx, and H2S with each other and with various materials of interest like MgO, CaO, SrO, ZnO, and SiO2. The results of this research may provide significant insight into various atmospheric, environmental, and astrochemical phenomena.


  • Lee, Z. R.; Quinn, L. J.; Jones, C. W.; Hayes, S. E.; Dixon, D. A. “Predicting the Mechanism and Products of CO2 Capture by Amines in the Presence of H2O.” Manuscript Submitted to J. Phys. Chem. A.
  • Vogel, D. J.; Lee, Z. R.; Hanson, C. A.; Henkelis, S. E.; Smith, C. M.; Dixon, D. A.; Nenoff, T. M.; Rimsza, J. M. “Predictive Acid Gas Adsorption in Rare Earth DOBDC MOFs via Complimentary Cluster and Periodic Structure Models.” J. Phys. Chem. C 2020, 124, 26801 – 26813. DOI: 10.1021/acs.jpcc.0c08282.
  • Mason, M. M.; Lee, Z. R.; Vasiliu, M.; Wachs, I. E.; Dixon, D. A. “Initial Steps in the Selective Catalytic Reduction of NO + NH3 by Vanadium Oxides Supported on TiO2.” ACS Catalysis 2020, 10, 13918 - 13931. DOI: 10.1021/acscatal.0c03693.
  •  Lee, Z. R.; Flores, L. A.; Copeland, W. B.; Murphy, J. G.; Dixon, D. A. “Reaction of NO2 with Groups IV and VI Transition Metal Oxide Clusters.” J. Phys. Chem. A 2020, 124, 9222 - 9236. DOI: 10.1021/ acs.jpca.0c06760.
  • Lee, Z. R.; Zhang, S.; Flores, L. A.; Dixon, D. A. “Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SOx with H2O and H2S.” J. Phys. Chem. A 2019, 123, 10169 – 10183. DOI: 10.1021/acs.jpca.9b08433.
  • Lee, Z; Jones, B. R.; Nlengbaza, N.; Phillips, M.; Valentine, K.; Stewart, A.; Sellers, B.; Shuber, N.; Aiken, K. S. “Iodine-mediated hydration of alkynes on keto-functionalized scaffolds: mechanistic insight and the regiospecific hydration of internal alkynes.” Beilstein J. Org. Chem. 2019, 15, 2747 – 2752. DOI: 10.3762/bjoc.15.265.
  • Zhu, G.; Liu, Y.; Flores, L.; Lee, Z. R.; Jones, C. W.; Dixon, D. A.; Sholl, D. S.; Lively, R. P. “Formation Mechanisms and Defect Engineering of Imine-based Porous Organic Cages.” Chem. Mat. 2018, 30, 262-271. DOI: 10.1021/acs.chemmater.7b04323z.
  • Fang, Z.; Lee, Z.; Peterson, K. A.; Dixon, D. A. “Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6.” J. Chem. Theory Comput. 2016, 12, 3583-3592. DOI: 10.1021/acs.jctc.6b00327.
  • Vent-Schmidt, T.; Fang, Z.; Lee, Z.; Dixon, D. A.; Riedel, S. “Extending the Row of Lanthanide Tetrafluorides – A Combined Matrix-Isolation and Quantum-Chemical Study.” Chem. Eur. J., 2016, 22, 2406–2416. DOI: 002/chem.201504182.


425F Lappin Hall