Postdoctoral Research Fellow | University of Toronto / Acceleration Consortium
Supervised by Prof. O. Anatole von Lilienfeld
Download CV (PDF) | LinkedIn | ORCID | Google Scholar
| Degree | Institution | Supervisor | Year |
|---|---|---|---|
| Postdoctoral Fellow | University of Toronto / Acceleration Consortium | O. A. von Lilienfeld | 2023–Present |
| Ph.D. Chemistry | Dalhousie University | Erin R. Johnson | 2019–2023 |
| B.Sc. Hons (1st Class) | Dalhousie University | Erin R. Johnson | 2016–2019 |
Density functional theory method development, exchange-hole dipole moment (XDM) dispersion corrections, machine learning for molecular science (MACE), adaptive density functionals, crystal structure prediction, and AI-driven materials discovery.
720 citations, h-index 14, i10-index 17
- D. Khan, A. J. A. Price, M. L. Ach, O. A. von Lilienfeld. Adaptive hybrid density functionals. Sci. Adv. 2025, 11(5), eadt7769.
- A. J. A. Price, A. Otero de la Roza, E. R. Johnson. XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal energetics with unprecedented accuracy. Chem. Sci. 2023, 14, 1252–1262.
- A. J. A. Price, K. R. Bryenton, E. R. Johnson. Requirements for an accurate dispersion-corrected density functional. J. Chem. Phys. 2021, 154, 230902. (Top 10% Altmetric)
- A. J. A. Price, E. R. Johnson. Theoretical investigation of amino-acid adsorption on hydroxylated quartz surfaces. Phys. Chem. Chem. Phys. 2020, 22, 16571. (2020 PCCP Hot Article)
- M. DeJong, A. J. A. Price et al. Small molecule binding to surface-supported single-site transition-metal reaction centres. Nat. Comm. 2022, 13, 1–10.
Full publication list (18 papers) →
- 2025 — Toward Trustworthy Hybrid DFT in Autonomous Materials Research. Seoul National University, South Korea
- 2025 — Adaptive Density Functional Methods. Fritz-Haber-Institut, Max Planck, Berlin
- 2025 — Adaptive System-Specific Dispersion Corrections. I-FIM, National University of Singapore
- 2024 — Adaptive Density Functional Theory. Department of Chemistry, University of Cambridge
- $10,000,000 — NRF Singapore–UofT Grant: Data Factory for ML Design of Complex Materials (2026, Collaborator)
- $60,000 — NUS–UofT Seed Grant: AI for Modeling Defects and Functional Intelligent Materials (2024–2026, Co-PI)
- Douglas E. Ryan Prize for Excellence in Graduate Studies (2022)
- Best Graduate Student Poster, CSTCC (2022)
- Mitacs Globalink Research Award — Max Planck Institute, Hamburg (2020)
- Hypercube Scholar Award — Top graduating Honours student in theoretical/computational chemistry (2019)
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