Curriculum Vitae

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Joseph Frimpong

Postdoctoral Researcher · Argonne National Laboratory
Email: frimpsjoe@anl.gov · GitHub: frimpsjoek · LinkedIn: josephfrimpong

Computational chemist developing AI/ML-accelerated many-body electronic-structure methods (GW/BSE) and high-performance workflows to speed up materials discovery for catalysis, optoelectronics, and energy applications.

Appointments

  • Postdoctoral Researcher, Argonne National Laboratory, Lemont, IL — Nov 2024 – present
    AI/ML for electronic-structure calculations; Midwest Integrated Center for Computational Materials (MICCoM). Advisors: Maria Chan and Giulia Galli.
  • Schaap-Rumble Research Fellow & Graduate Research Assistant, Wayne State University, Detroit, MI — Sept 2020 – July 2024
    GW/BSE methods for large heterogeneous interfaces; quantum dots, covalent organic frameworks, and molecule–metal interfaces. Advisor: Zhen-Fei Liu.
  • Data Analyst (project), Wayne State University — Sept 2022 – May 2023
  • Physics Teacher, Tamale Senior High School, Ghana — Nov 2018 – Aug 2019
  • Research Assistant, Kwame Nkrumah University of Science and Technology, Ghana — May 2016 – Aug 2018
    Advisors: Caroline Kwawu and Evans Adei.

Education

  • Ph.D., Chemistry (Physical Chemistry), Wayne State University — 2019 – 2024
    Thesis: Development & Use of Computational Methods for the Electronic Structure of Quantum Materials and Interfaces
  • B.S., Chemistry (Honors), Kwame Nkrumah University of Science and Technology — 2013 – 2017

Awards & Honors

  • BSSw Fellowship Honorable Mention, Better Scientific Software (2026) — announcement
  • Visionary Award, LLM Hackathon for Applications in Materials Science and Chemistry — Atomic Shorts (2025)
  • Center for Nanoscale Materials Grant, Argonne — computational work in machine learning for electronic structure (2025)
  • Dan Trivich Memorial Award for Research in Physical Chemistry, Wayne State University (2024)
  • Summer Dissertation Award, Wayne State University (2023)
  • NOBCChE Advancing Science Conference Award (2022, 2023)
  • Energy Research Travel Funding (GERA), APS March Meeting (2022, 2023)
  • A. Paul and Carole C. Schaap Endowed Distinguished Graduate Award, Wayne State University (2022)
  • Thomas C. Rumble Fellowship, Wayne State University (2022)
  • Best Poster Award — Computational Chemistry, NOBCChE National Conference (2022)
  • ICTP Travel Award, Abdus Salam International Centre for Theoretical Physics, Italy (2019)
  • KBN Merit Scholarship, Kwame Nkrumah University of Science and Technology (2019)

Publications

  • J. Frimpong, J. Zhan, V. Yu, G. Galli, M. Chan — Towards accelerating excited-state calculations with generative modeling. In preparation.
  • R. Maity, O. Dungan, F. A. Perras, …, J. Frimpong, T. Quainoo, Z.-F. Liu, L. Luo, J. Am. Chem. Soc. 146 (2024) 34141–34151 — Hydrogen isotope labeling of pharmaceuticals via dual hydrogen isotope exchange pathways using a CdS quantum dot photocatalyst.
  • J. Frimpong*, S. Aryal*, T. Karun, Z.-F. Liu, Chem. Mater. 36 (2024) 11519–11528 — Ligand exchange and surface passivation in CdS quantum dots from first principles.
  • J. Frimpong & Z.-F. Liu, J. Phys. Chem. Lett. 15 (2024) 2133–2141 — Generalized substrate-screening GW for covalently bonded interfaces.
  • N. Behera, D. Gunasekera, J. Mahajan, J. Frimpong, Z.-F. Liu, L. Luo, Faraday Discuss. 247 (2023) 45–58 — Electrochemical hydrogen isotope exchange of amines controlled by alternating current frequency.
  • S. Aryal*, J. Frimpong*, Z.-F. Liu, J. Phys. Chem. Lett. 13 (2022) 10153–10161 — Covalent and van der Waals CdS quantum dot assemblies from many-body perturbation theory.
  • J. Frimpong & Z.-F. Liu, J. Phys.: Condens. Matter 33 (2021) 254004 — Quasiparticle electronic structure of 2D heterotriangulene-based COFs on Au(111).

* Equal contribution. Details, abstracts, and links on the Publications page.

Talks & Presentations (selected)

  • Gordon Research Seminar, Computational Materials Science and Engineering — Newry, ME, Aug 2026 (talk and poster)
    Learning Faithful Representations of the Dielectric Matrix for Excited-State Calculations with Generative Modeling
  • Gordon Research Conference, Computational Materials Science and Engineering — Newry, ME, Aug 2026 (poster)
    Accelerating Calculations Based on Many-Body Perturbation Theory
  • Argonne Postdoctoral Research & Career Symposium — Lemont, IL, Oct 2025
    Towards Accelerating Excited State Calculations with Generative Modeling
  • Midwest Theoretical Chemistry Conference — Detroit, MI, May 2025
    Towards Accelerating Excited State Calculations with Generative Modeling
  • ACS Spring Meeting — New Orleans, LA, Mar 2024
    Understanding Ligand Exchange in Quantum Dots from First Principles
  • NOBCChE National Conference — New Orleans, LA, Sept 2023; APS March Meeting — Las Vegas, NV, Mar 2023
    GW-based substrate screening methods for covalently bound and strongly coupled interfaces

Full list on the Publications page.

Training & Schools

  • Argonne Training Program on Extreme-Scale Computing (ATPESC) — St. Charles, IL, July 27 – Aug 8, 2025
  • Deep Learning for Science Summer School, Berkeley Lab — Berkeley, CA, June 23 – 27, 2025
  • URSSI Summer School in Open Science and Research Software Engineering — UIUC, July – Aug 2024

Projects

  • Atomic Shorts — an agentic AI system that makes short videos explaining complex materials-science concepts (LLM Hackathon Visionary Award, 2025).
  • MCP server for Quantum ESPRESSO — runs Quantum ESPRESSO calculations from any LLM client, locally with Docker or remotely through Globus Compute (Polaris endpoint).

Technical Profile

  • Methods: DFT, GW/BSE, many-body perturbation theory, dielectric embedding, QM/MM, generative and graph-based deep learning.
  • Electronic-structure codes: Quantum ESPRESSO, WEST, BerkeleyGW, VASP, PySCF, Gaussian, TeraChem, AMBER, GROMACS.
  • Machine learning & data: PyTorch (DDP, multi-node GPU training), PyTorch Geometric, Horovod, Weights & Biases, NumPy, pandas, pymatgen, Matminer, DeepChem.
  • HPC: Perlmutter, Polaris, Aurora, ACCESS (Bridges, Expanse), Carbon; MPI, OpenMP, Slurm/PBS.
  • Programming & DevOps: Python, Bash, C++, Fortran, MATLAB, R, Git, CI/CD, Docker.

Mentoring

  • Amber Witherspoon, ACTSO ’26 — machine learning for out-of-domain classification of brain tumors (2025 – 2026)
  • Tejas Karun, B.S. Chemistry, Wayne State ’23 — DFT electronic structure of 2DPA-1 (2022 – 2023)
  • Lyric Elliott, B.S. Chemistry, Wayne State ’21 — DFT electronic structure of quinoidal polymers (2021)

Leadership & Service

  • Professional Development Officer, Postdoctoral Society of Argonne (2026)
  • NOBCChE Conference Planning Committee (2022 – present)
  • General Secretary (2021 – 2022) and Social Media Coordinator (2022 – 2023), NOBCChE @ Wayne State
  • Facilitator, “Chemistry Meets Computers” coding summer camp, Wayne State (2021 – 2023)
  • NOBCChE K-12 Initiative and Detroit public-school STEM outreach (2021 – 2023)
  • Peer reviewer for J. Phys.: Condens. Matter, Phys. Rev. B, Phys. Rev. Lett., Physica Scripta, ACS journals, and the DOE SCGSR fellowship program

Professional Memberships

American Physical Society · American Chemical Society · NOBCChE · Sigma Xi

For collaboration inquiries, contact me by email or LinkedIn.