Computational Chemist
Computational Chemist

Publications

2025

  • Jackson B.A., E. Miliordos, and M. Lee. 2025. "Theoretical prediction of materials with diffuse electrons with possible applications in redox catalysis and quantum computing." Materials Today Sustainability 29. PNNL-SA-197857. doi:10.1016/j.mtsust.2024.101052
  • Sharp M.A., H.K. Nguyen, C.J. Lee, E. Sauter, Y. Wang, C. Woll, and B.A. Jackson, et al. 2025. "The Role of Surface Hydroxyls in Dehydration and Dehydrogenation of Formic Acid on Fe3O4(001)." Journal of Physical Chemistry C 129, no. 6:2988-3002. PNNL-SA-207890. doi:10.1021/acs.jpcc.4c07537

2024

  • Lee C.J., M.A. Sharp, B.A. Jackson, M. Mahapatra, S. Raugei, L. Arnadottir, and M. Lee, et al. 2024. "Dynamic Activation of Single-Atom Catalysts by Reaction Intermediates: Conversion of Formic Acid on Rh/Fe3O4(001)." ACS Catalysis 14, no. 20:15396-15406. PNNL-SA-193756. doi:10.1021/acscatal.4c03582