Mary Kate Caucci

Education

B.S., Chemistry from Fordham University

Publications 

“Performance of exchange-correlation approximations to density functional theory for rare-earth oxides”, M.K. Caucci, J.T. Sivak, S.S.I. Almishal, C.M. Rost, I. Dabo, J.P. Maria, S.B. Sinnott Computational Materials Science 2025 253, 113837 DOI: https://doi.org/10.1016/j.commatsci.2025.113837

“Fluorite-Structured High-Entropy Oxide Sputtered Thin Films from Bixbyite Target” G.N. Kotsonis, S.S.I. Almishal, L. Miao, M.K. Caucci, G.R. Bejger, S.V.G. Ayyagari, T.W. Valentine, B.E. Yang, S.B. Sinnott, C.M. Rost, N. Alem, J.P. Maria Applied Physics Letters 2024 124, 171901 DOI: https://doi.org/10.1063/5.0201419

"Can Machines "Learn" Halide Perovskite Crystal Formation without Accurate Physicochemical Features?" Pendleton, I.M., Caucci, M.K., Tynes, M., Dharna, A., Ani Najeeb Nellikkal, M., Li, Z., Chan, E.M., Norquist, A.J. & Schrier, J. J. Phys. Chem. C 2020 124 (25), 13982-13992 DOI: 10.1021/acs.jpcc.0c01726