Thompson Research Group
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About
Our work focuses on development and application of electronic structure methods to the study of both current (fossil-fuel based) and future (renewables based) energy systems. In particular we are interested in exploring mechanisms in both heterogeneous catalysis and photoactive materials that exploit multiple electronic states. Developing theoretical methods that can simulate these events and provide insight and understanding is impactful across a host of scientific fields and is a driver of scientific innovation. My group has worked on developing and applying methods that can describe molecules as they move far from equilibrium due to absorbing a photon, ionization events, of energy and electron transfer processes. This work has provided computational methods with the power to provide clear atomic scale intuition and understanding that can impact a large number of fields at the vanguard of scientific innovation and progress. Funding for our work is gratefully acknowledged from the University of Louisville, the American Chemical Society Petroleum Research Fund, the National Science Foundation and the Department of Energy.
Prospective group members
We are looking for postdoctoral researchers, graduate students and undergraduates interested in joining our team. If you want to engage in cutting-edge research supported by excellent infrastructure, please get in contact.
Team
Lee M. Thompson, Principal Investigator
lee.thompson.1@louisville.edu | View Research Profile
- Megan Mackintosh, Postdoctoral Researcher
- Matheus Moraes, Postdoctoral Researcherr
- Adam Kinyua, Doctoral Student
- Zihui Song, Doctoral Student
- An Tran, Doctoral Student
- Peyton Simpson, Doctoral Student
- Michael Quilliam, Doctoral Student
Our Work
- Excited state chemical reaction mechanisms
- Simulation of nonadiabatic processes
- Real-time electronic structure simulations
- Nonorthogonal wavefunction theory development
- Strongly correlated electronic structure
- Laser-field control of molecular reactions
- Different orbitals for different configurations descriptions of nonadiabatic processes (NSF)
- Electron-neutral interactions in lanthanide complexes (DOE)
- Real-time methods for modeling strong field laser control of photochemistry (DOE)
- Zeolite-based hydrocarbon conversion (ACS PRF)
- Dong, X.; Thompson, L. M. Time propagation of electronic wavefunctions using nonorthogonal determinant expansions. J. Chem. Phys. 2024, 160 (2), 024106.
- Thompson, L. M.; Kempfer-Robertson, E. M.; Saha, S.; Parmar, S.; Kozlowski, P. M. Nonorthogonal multireference wave function description of triplet–triplet energy transfer couplings. J. Chem. Theory Comput. 2023, 19 (21), 7685-7694.
- Evrard, C. N.; Thompson, L. M. Reactivity of group 5 and 6 single-site photocatalysts for partial oxidation of methane: Comparison of chromium, niobium, and tungsten-doped mesoporous amorphous silica. J. Phys. Chem. A 2023, 127 (33), 6974-6988.
- Evrard, C. N.; Thompson, L. M. Mechanistic origin of selective methane to methanol oxidation on vanadium-doped mesoporous amorphous silica photocatalyst. J. Phys. Chem. C 2023, 127 (22), 10488–10498.
- Kempfer-Robertson, E. M.; Avdic, I.; Haase, M. N.; Pike, T. D.; Thompson, L. M. Protonation state control of electric field induced molecular switching mechanisms. Phys. Chem. Chem. Phys. 2023, 25, 5251-5261.
- Kempfer-Robertson, E. M.; Mahler, A. D.; Haase, M. N.; Roe, P.; Thompson, L. M. Nonorthogonal active space decomposition of wave functions with multiple correlation mechanisms. J. Phys. Chem. Lett. 2022, 13 (51), 12041-12048.
- Kempfer-Robertson, E. M.; Haase, M. N.; Bersson, J. S.; Avdic, I.; Thompson, L. M. Role of exact exchange in difference projected double-hybrid density functional theory for treatment of local, charge transfer, and Rydberg excitations. J. Phys. Chem. A 2022, 126 (43), 8058-8069.