Area(s) of Research
Dr. Deborah Penchoff is an Assistant Professor in the Department of Chemistry at the University of Central Florida. She has a PhD with focus on Physical Chemistry and Computational Sciences. She leads the Computational Research Lab (CORES), where she leverages high-performance computing, data science, and artificial intelligence to address national and global challenges. The CORES Lab’s research focuses on radiochemistry, nuclear non-proliferation, optimization of radiochemical separations, purification of radiotherapeutics, and the study of critical minerals and rare earth elements.
Prior to this role, she was the Associate Director of the Innovative Computing Laboratory at the University of Tennessee (UTK) Department of Electrical Engineering and Computer Science, and a Research Assistant Professor in the Department of Nuclear Engineering. She is a Fellow of the UTK Baker School of Public Policy and Public Affairs, where she serves in the Center for National Security and Foreign Affairs, and the Center for Energy, Transportation and Environmental Policy. Previously, she was the Director of the Scientific Fellows Program at the UTK Institute for Nuclear Security.
Penchoff leads several efforts funded by the U.S. Department of Energy, including the High Performance Computing and Artificial Intelligence Cross-Cutting Thrust in the Consortium for Nuclear Forensics (CNF), and the Radiochemistry Technical Area in the Defense Nuclear Nonproliferation Enabling Capabilities in Technology Consortium (TecH). She is an elected officer in the American Chemical Society (ACS) Division of Nuclear Chemistry and Technology, where she also serves as a member of the executive committee, the awards committee, and programming.
Publications
- Rare Earth Elements and Actinides: Progress in Computational Science Applications, American Chemical Society, Vol. 1388, 2021 (D. A. Penchoff, Chief Editor; T. L. Windus and C. C. Peterson, co-editors) https://pubs.acs.org/isbn/9780841298248
- D. A. Penchoff, C. C. Peterson, E. M. Wrancher, G. Bosilca, R. J. Harrison, E. F. Valeev, P. D. Benny. Evaluations of Molecular Modeling and Machine Learning for Predictive Capabilities in Binding of Lanthanum and Actinium with Carboxylic Acids. Journal of Radioanalytical and Nuclear Chemistry. December 2022. https://doi.org/10.1007/s10967-022-08620-7
- D.A. Penchoff, C. B. Sims, T. L. Windus. Rare Earth Elements & Critical Materials: Uses and Availability. Rare Earth Elements and Actinides: Progress in Computational Science Applications, Vol. 1388, Chapter 3, 2021. https://pubs.acs.org/doi/10.1021/bk-2021-1388.ch003
- H. Meznarich, D. A. Penchoff. A Brief on Nuclear Waste at Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate. Rare Earth Elements and Actinides: Progress in Computational Science Applications, Vol. 1388, Chapter 5, 2021. https://pubs.acs.org/doi/10.1021/bk-2021-1388.ch005
- D. A. Penchoff, E. Valeev, H. Jagode, P. Luszczek, A. Danalis, G. Bosilca, R. J. Harrison, J. Dongarra, T. L. Windus. An Introduction to High Performance Computing and its Intersection with Advances in Modeling Rare Earth Elements and Actinides. Rare Earth Elements and Actinides: Progress in Computational Science Applications. Vol. 1388, Chapter 1, 2021. https://pubs.acs.org/doi/10.1021/bk-2021-1388.ch001
- D. A. Penchoff, C. C. Peterson, J. P. Camden, J. Bradshaw, J. D. Auxier, G. K. Schweitzer, D. M. Jenkins, R. J. Harrison, H. L. Hall. Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes. ACS Omega, 2018, 3, 10, 13984-13993. https://pubs.acs.org/doi/10.1021/acsomega.8b02068
- D. A. Penchoff, C. C. Peterson, M. S. Quint, J. D. Auxier II, G. K. Schweitzer, D. M. Jenkins, R. J. Harrison, H. L. Hall. Structural Characteristics, Population Analysis, and Binding Energies of [An(NO3)]2+, [with An = Ac – Lr]. ACS Omega, 2018, 3, 10, 14127-14143. https://pubs.acs.org/doi/10.1021/acsomega.8b01800
- S. Slattery, K. A. Surjuse, C. Peterson, D. Penchoff, E. Valeev. Economical Quasi-Newton Unitary Optimization of Electronic Orbitals. Physical Chemistry Chemical Physics. December 19, 2023. https://doi.org/10.1039/D3CP05557D
- E. Valeev, R. J. Harrison, A. Holmes, C. Peterson, D. Penchoff. Direct determination of optimal real-space orbitals for correlated electronic structure of molecules. Journal of Chemical Theory and Computation. October 4, 2023. https://doi.org/10.1021/acs.jctc.3c00732
J. F. DeJesus, R. W. F. Kerr, D. A. Penchoff, X. B. Carroll, C. C. Peterson, P. L. Arnold, D. M. Jenkins. Actinide Tetra-N-heterocyclic Carbene ‘Sandwiches’. Chemical Science., 2021, 12, 7882-7887. https://pubs.rsc.org/en/content/articlelanding/2021/SC/D1SC01007G