Megan Christina DavisPostdoctoral Research Associate
T-1/CNLS Computational Quantum Chemistry 
Office: TA-3, Bldg 1690, Room 132
Mail Stop: B221
Phone: (505) 000-0000
Fax: (505) 665-2659
Email: megand@lanl.gov
home page Research highlightDuring my Ph.D. work I focused on highly accurate ab initio predictions of rovibronic spectra of small astrochemically relevant molecules. At LANL, I am modeling materials for clean energy applications including CO2 direct air capture and electroreduction, leveraging high-throughput computations and generative machine learning models.
|  | Educational Background/Employment:- B.S. (2018) Chemistry, Southeastern Louisiana University
- Ph.D. (2023) Chemistry, University of Mississippi
- Employment:
- 2019-2022 Graduate Teaching Assisant, University of Mississippi
- 2020-2023 Graduate Research Assistant, University of Mississippi
- 2023-present Postdoctoral Research Associate, Los Alamos National Laboratory
Research Interests: - Computational quantum chemistry
- Theoretical spectroscopy
- Generative machine learning
- Materials science
- Astrochemistry
Selected Recent Publications: Google Scholar
- Davis, M. C., Fortenberry, R. C., (T)+EOM Quartic Force Fields for Theoretical Vibrational Spectroscopy of Electronically Excited States, Journal of Chemical Theory and Computation. 17,4374-4382 (2021). 10.1021/acs.jctc.1c00307
- Davis, M. C., Garrett, N. R., Fortenberry, R. C., Confirmation of gaseous methanediol from state-of-the-art theoretical rovibrational characterization, Physical Chemistry Chemical Physics. 24,18552-18558 (2022). 10.1039/D2CP02076A
- Davis, M. C., Huang, X. , Fortenberry, R. C., Complete, Theoretical Rovibronic Spectral Characterization of the Carbon Monoxide, Water, and Formaldehyde Cations, Molecules. 28,1782 (2023). 10.3390/molecules28041782
- Davis, M. C., Garrett, N. R. , Fortenberry, R. C., F12+EOM Quartic Force Fields for Rovibrational Predictions of Electronically Excited States, Journal of Physical Chemistry A. 127,4771 (2023). 10.1021/acs.jpca.3c00072
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