Skip to content Skip to main navigation Report an accessibility issue
Deborah Penchoff.

Deborah Penchoff

Associate Director of Innovative Computing Laboratory and Research Assistant Professor


December 2020–present, Associate Director, UT Innovative Computing Laboratory

  • Directs strategic plans for synergistic projects involving internal and external partners with research focus on scientific computing applications.

January 2021–present, Research Assistant Professor, UT Department of Nuclear Engineering

  • Building a research program with focus on data science and High Performance Computing (HPC) applications in radiochemistry, including Rare Earth Elements (REEs) and actinides. Applications include selective binding for optimization of separations, and radiotherapeutics including Ac-225.

2018–2020, Director, Institute for Nuclear Security Scientific Fellows Program, UT Howard H. Baker Jr. Center for Public Policy

  • Directed interdisciplinary team with focus on national security needs through applications of HPC and data science. Developed computational protocols were applied to selective binding to REEs and actinides for environmental impact analysis, nuclear forensics and radiochemical applications, and radionuclide therapy with Ac-225.

2020, Co-Instructor, Advanced Policy Process and Program Evaluation, UT Howard H. Baker Jr. Center for Public Policy

  • Instructor in data science, including data analytics and artificial intelligence techniques in UT Public Policy Analytics Minor.

2018–2020, High Performance Computing Scientist, UT Institute for Nuclear Security

  • Performed research with focus on computational science, including data science, data analytics, and computational modeling of REEs and actinides. Evaluated performance of electronic structure theory models for efficient modeling of REEs and actinide complexation.

2017–2018, Post-doctoral Research Associate, UT Radiochemistry Center of Excellence

  • Contributed to optimization of separations of REEs and actinides. Focused on ligand design and spectroscopic modeling in nuclear forensics applications.

2015–2017, Research Associate / Post-doctoral Research Fellow, Michigan State University/University of North Texas

  • Contributed to the development of ab initio methods for the f-block.

2008–2014, Research Associate, Graduate Research Assistant, Graduate Teaching Assistant, Lecturer, Lab Grading Coordinator, ORNL/UT Joint Institute for Computational Science, and UT Department of Chemistry

  • Developed computational protocols for utilization of HPC resources for optimization and design of extracting agents for separations of lanthanides and actinides. Taught Physical Chemistry, Computational Chemistry, Principles of Chemistry, General Chemistry, Honors General Chemistry.


PhD, Physical Chemistry with IGMCS (UT Interdisciplinary Graduate Minor in Computational Science), University of Tennessee, Knoxville, 2014

  • Dissertation: Computational Studies for Optimization and Design of Extracting Agents for Separations of Lanthanides and Actinides.
  • Advisor: Robert J. Harrison; co-advisor: George K. Schweitzer

BS, Chemistry and Mathematics, Lee University, 2007

Professional Service

  • 2021–2024, Member-at-large, Executive Committee, Nuclear Chemistry & Technology Division, American Chemical Society (ACS-NUCL)
  • 2021, Chief Editor, ACS Book Series “Computational Science Applications for Lanthanides and Actinides
  • 2020 –present, Baker Fellow, Howard H. Baker Jr. Center for Public Policy
  • 2020 –present, Member, Retention Committee, UT Tickle College of Engineering
  • 2020–present, Co-chair, Diversity, Equity, and Inclusion Action Committee (DEIAC), UT Nuclear Engineering
  • 2020, Member, Outreach and Engagement Subcommittee, UT COVID-19 Taskforce
  • 2021, Chair, Technical Panels, Practice & Experience in Advanced Research Computing (PEARC21)
  • 2020–present, Strategic Planning Committee, ACS-NUCL
  • 2020–present, Mentor in University of Tennessee Promise Program
  • 2020–present, Mentor, NSF XSEDE EMPOWER (Expert Mentoring Producing Opportunities for Work, Education, and Research) program
  • 2020–present, UT Coronavirus-19 Outbreak Response Experts (CORE-19) Team
  • 2020–present, XSEDE Campus Champion, NSF Extreme Science and Engineering Discovery Environment
  • 2021, Chair, Data Science & Artificial Intelligence Applications in Nuclear and Radiochemistry, ACS-NUCL
  • 2018–present, Chair, Computational Science for Lanthanides & Actinides, ACS-NUCL
  • 2020–present, Chair, Young Investigators in Nuclear & Radiochemistry, ACS-NUCL
  • 2017, 2019, Co-Organizer, Radiobioassay and Radiochemical Measurements Conference
  • 2014, Chair, Gordon Research Seminar on Computational Chemistry

Awards and Recognitions

  • 2020, Early Career Program Awardee – International Conference for High Performance Computing, Networking, Storage, and Analysis (SC20)
  • 2015, Research HighlightJoint Institute for Computational Sciences – Technology Researcher Q&A: “Deborah Penchoff discusses the importance of rare earth elements to society”
  • 2010, Outstanding Teaching Award (American Chemical Society Student Affiliates)
  • 2008, Outstanding Teaching Award (University of Tennessee, Chemistry)


  • Deborah A. Penchoff*, Katie Cahill. “How do Stay-at-Home measures affect Knox County?”. Howard H. Baker Jr. Center for Public Policy, Baker Briefs, April 2020, 04.13/1-10.
  • Charles C. Peterson, Deborah A. Penchoff*, John D. Auxier II, Howard L. Hall*. “Establishing Cost-Effective Computational Models for the Prediction of Lanthanide Binding in [Ln(NO3)]2+ (with Ln = La to Lu)”, ACS Omega, 2019, 4, 1, 1375-1385.
  • Deborah A. Penchoff*, Charles Peterson, Jon P. Camden, James Bradshaw, John. D. Auxier, George K. Schweitzer, David M. Jenkins, Robert J. Harrison, Howard L. Hall*. “Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes”, ACS Omega, 2018, 3, 10, 13984-13993.
  • Deborah A. Penchoff*, Charles C. Peterson, Mark S. Quint, John D. Auxier II, George K. Schweitzer, David M. Jenkins, Robert J. Harrison*, Howard L. Hall*. “Structural Characteristics, Population Analysis, and Binding Energies of [An(NO3)]2+, [with An = Ac - Lr]”, ACS Omega, 2018, 3, 10, 14127-14143.
  • Charles Peterson, Deborah A. Penchoff, Angela K. Wilson. “Prediction of thermochemical properties across the periodic table: A review of correlation consistent Composite Approach (ccCA) strategies and applications”. Invited publication to Annual Reports in Computational Chemistry, Volume 12, 2016 Book chapter.
  • Charles Peterson, Deborah A. Penchoff, Angela K. Wilson. “Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)” – Journal of Chemical Physics, 143, 2015, Pages 194109-1/7.
  • Deborah A. Penchoff, Bruce E. Bursten*. “Metal–metal bonding in the actinide elements: Conceptual synthesis of a pure two-electron U–U fδ single bond in a constrained geometry of U2(OH)10”. Invited publication to “Metal-Metal Bonded Compounds and Metal Clusters”, special issue in honor of Professor A. F. Cotton, Inorganica Chimica Acta, 424, 2015, 267-273.
  • Karl J. Bernstein, Chi-Linh Do-Than, Deborah Penchoff, S. Alan Cramer, Christopher R. Murdock, Zheng Lu, Robert J Harrison, Jon P. Camden*, and David M. Jenkins*. “The synthesis and spectroscopic characterization of an aromatic uranium amidoxime complex” Inorganica Chimica Acta, Volume 421, 1, 2014, 374-379.
Deborah Penchoff.

Contact Information