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Deborah Penchoff.

Deborah Penchoff

Associate Director of Innovative Computing Laboratory


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

  • Provides leadership in creating, developing, carrying out and communicating the research program directives, including support for the Director in coordinating with university, national and international organizations with whom the center collaborates. Her role includes leadership, staff management, proposals development, strategic planning, and project development, including directing synergistic projects involving internal and external partners with research focus on scientific computing.

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

  • Research focus on data science and High Performance Computing (HPC) applications in radiochemistry, including Rare Earth Elements (REEs) and actinides. Current projects include HPC development for Exascale computing, artificial intelligence (AI) applications, selective binding for optimization of separations of REEs and actinides, 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

  • 2022 - present, Member, DOE Exascale Workforce Development and Retention Action Group (HPC-WDR)
  • 2021–2024, Elected Officer, Member-at-large, Executive Committee, Nuclear Chemistry & Technology Division, American Chemical Society (ACS-NUCL)
  • 2021, Chief Editor, ACS Book Series, Rare Earth Elements and Actinides: Progress in Computational Science Applications
  • 2020 –present, Energy and Environment Baker Fellow, Howard H. Baker Jr. Center for Public Policy
  • 2021-present, Chair, Data Science & Artificial Intelligence Applications in Nuclear and Radiochemistry, ACS-NUCL
  • 2018–present, ChairComputational Science for Rare Earth Elements/Lanthanides & Actinides, ACS-NUCL
  • 2021 - present, member, UTK Institutional Review Board
  • 2022 - present, Officer, Ad-Hoc Asian American and Pacific Islander (AAPI) Commision, UTK Office of the Chancellor
  • 2020-present, Officer, Commission for Blacks, UT Office of the Chancellor
  • 2020–present, Strategic Planning Committee, ACS-NUCL
  • 2020-present, Member, UT Coronavirus-19 Outbreak Response Experts (CORE-19)
  • 2020–present, Member, Retention Committee in Student Success Advisory Board, 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
  • 2021-2022, ChairTechnical Panels, Practice & Experience in Advanced Research Computing (PEARC21, PEARC22)
  • 2020–2021,Mentor in University of Tennessee Promise Program
  • 2020–2021, MentorNSF XSEDE EMPOWER (Expert Mentoring Producing Opportunities for Work, Education, and Research) program
  • 2020–present ,XSEDE Campus Champion, NSF Extreme Science and Engineering Discovery Environment
  • 2020–2021, Chair, Young Investigators in Nuclear & Radiochemistry, ACS-NUCL
  • 2017, 2019, Co-OrganizerRadiobioassay and Radiochemical MeasurementsConference
  • 2014, Chair, Gordon Research Seminar on Computational Chemistry

Awards and Recognitions

  • 2021, Faculty Service Award – UT Department of Nuclear Engineering
  • 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)


Select list of publications. For the full list, view their Google Scholar page.

  • Joseph F. DeJesus, Ryan W. F. Kerr, Deborah A. Penchoff, Xian B. Carroll, Charles C. Peterson, Polly L. Arnold,* David M. Jenkins. Actinide Tetra-N-heterocyclic Carbene ‘Sandwiches’. Chemical Science., 2021, 12, 7882-7887.
  • Deborah A. Penchoff, Eduard Valeev, Heike Jagode, Piotr Luszczek, Anthony Danalis, George Bosilca, Robert J. Harrison, Jack Dongarra, Theresa 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.
  • Deborah A. Penchoff, Charles B. Sims, Theresa 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.
  • Huei Meznarich, Deborah 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.
  • Joseph F. DeJesus, Ryan W. F. Kerr, Deborah A. Penchoff, Xian B. Carroll, Charles C. Peterson, Polly L. Arnold, David M. Jenkins. Macrocyclic Tetra-carbene Actinide Sandwiches. Chemical Science., 2021, 12, 7882-7887.
  • Deborah A. Penchoff, Katie Cahill. “How do Stay-at-Home measures affect Knox County?”. Howard H. Baker Jr. Center for Public Policy, Baker Policy 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.
Deborah Penchoff.

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