Maria Alexandra Gomez

  • Elizabeth Page Greenawalt Professor of Chemistry
Maria Alexandra Gomez

Maria Gomez's research interests lie in developing simulation techniques for proton conducting materials. Her work has appeared in the Journal of Chemical Physics and the Journal of Physical Chemistry, among others.

Gomez is the principal investigator on a three-year grant from the National Science Foundation to use graph theory to probe oxygen vacancy and proton conduction in perovskite oxides. She is also among a group of investigators that received a National Science Foundation Major Research Instrumentation Grant providing computing resources for MERCURY (Molecular Education and Research Consortium in Undergraduate Computational Chemistry). The consortium sponsored the first national conference devoted to undergraduate computational chemistry.

Gomez has taught General Chemistry, Chemical Thermodynamics, Atomic and Molecular Structure, From Lilliput to Brobdingnag: Bridging the Scales Between Science and Engineering, and Using Data Science to Find Hidden Chemical Rules, as well as an elective on using spectroscopy to analyze paintings.

Areas of Expertise

Computational and theoretical chemistry


  • Ph.D., Brown University
  • B.A., Rhode Island College

Happening at Mount Holyoke

Recent Campus News

For the first time in its history, Mount Holyoke College has been selected as a Beckman Scholars Program awardee by the Arnold and Mabel Beckman Foundation. The foundation chose the College after a rigorous application process.

MHC provides many opportunities for undergraduate students to conduct research and get an early introduction to the type of work that grad students and postdocs do.

Four outstanding faculty members are honored for their work in teaching and research.

Recent Grants

Maria Alexandra Gomez was a Co-PI on National Science Foundation (NSF) project: MRI: Expansion of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY) via Addition of High Performance Computers awarded to Furman University. The project is for three years. 

Recent Publications

Gomez, M. A., Brooks-Randall, S., Cai, G., Glass-Klaiber, J., Jiang, Y., Jo, S., Lin, Z., Lin, S., Marcellus, M., Nguyen, H. A., Pham, T., Wang, Y., Zhai, F., Gya, P., Khan, S. (2021). Graph analysis of proton conduction pathways in scandium-doped barium zirconate. The Journal of Chemical Physics, 154(7), 074711. doi:10.1063/5.0039103

Patel, M., Zhong, J., Gomez-Haibach, K. S., Gomez, M. A., & King, G. (2020). Low-energy Sr2MSbO5.5(M = Ca and Sr) structures show significant distortions near oxygen vacancies. International Journal of Quantum Chemistry. doi:10.1002/qua.26356

Torayev, A., Sperrin, L., Gomez, M. A., Kattirtzi, J. A., Merlet, C., & Grey, C. P. (2020). Local Distortions and Dynamics in Hydrated Y-Doped BaZrO3. J Phys Chem C Nanomater Interfaces, 124(30), 16689-16701. doi:10.1021/acs.jpcc.0c04594

Du, P., Chen, Q., Fan, Z., Pan, H., Haibach, F. G., Gomez, M. A., & Braun, A. (2020). Cooperative origin of proton pair diffusivity in yttrium substituted barium zirconate. Communications Physics, 3(1). doi:10.1038/s42005-020-00464-5

Lin, Z., Lin, S., Tian, Y., Van Bokkelen, A., Valerio, M., & Gomez, M. A. (2020). Oxygen Vacancies Altering the Trapping in the Proton Conduction Landscape of Doped Barium Zirconate. The Journal of Physical Chemistry C, 124(51), 27954-27964. doi:10.1021/acs.jpcc.0c09461

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