NSF Graduate Research Fellow
M.S. Chemistry Candidate · California State University, Northridge
I am a computational materials chemist studying chemical bonding and reactivity using electronic-structure theory, atomistic simulation, and machine learning.
I am pursuing an M.S. in Chemistry at California State University, Northridge, where I work with Professor Maosheng Miao. My research uses static DFT, ab initio molecular dynamics, crystal structure prediction, electronic-structure analysis, and machine-learned interatomic potentials to investigate chemical bonding and reactivity under high pressure and in two-dimensional materials.
In 2026, I joined Oak Ridge National Laboratory as a Research Student Intern working with Eva Zarkadoula and Jingsong Huang. At ORNL, I use density functional theory and machine-learned interatomic potentials to study fluorine-mediated reactions on transition-metal dichalcogenide surfaces.
Selected current and recent projects
My M.S. thesis examines pressure-induced Cs 5p core reactivity in cesium polyoxides. I use crystal-structure prediction, ternary convex-hull construction, XANES simulation, and electronic-structure analysis to identify candidate phases and spectroscopic signatures for experiment.
Methods: CALYPSO, ternary convex hulls, FEFF XANES, Bader charge, electronic-structure analysis
At Oak Ridge National Laboratory, I am fine-tuning a machine-learned interatomic potential using reaction pathways modeled with AIMD and MLFF-AIMD. The goal is to scale simulations of fluorine-driven etching in MoS₂ and WS₂ to nanosecond timescales and nanoscale length scales.
Methods: AIMD, MLFF-AIMD, MLIP fine-tuning, reaction-pathway modeling
I used HSE DFT to construct pressure-dependent convex hulls and generate Bader charge plots across Fe–p-block systems, helping demonstrate that iron can reverse from an electron donor to an electron acceptor under core pressures.
Methods: HSE DFT, convex-hull construction, Bader charge analysis and visualization
ACS Supporting Information, Fig. S2A. Ellis, S. Ellis, A. Pandit, and M. Miao
Journal of Physical Chemistry Letters
PNAS, Fig. 4X. Wang, X. Feng, J. Li, Y. Lv, A. Ellis, S. Scott, et al.
Proceedings of the National Academy of Sciences, 122, e2414911122
Earlier publications and presentations may appear under Samantha Scott.
Poster presentation
Oral presentation
Poster presentation
As a first-generation college student, I know how important it is to have mentors who can help make an unfamiliar academic path feel navigable. I want to provide that support for other students by challenging them to grow, helping them work through uncertainty, and showing them that they do not need to have everything figured out. Their path can be nonlinear and still lead somewhere meaningful.
I taught six laboratory sections across general and organic chemistry, combining pre-laboratory instruction with hands-on guidance in quantitative analysis, spectroscopy, scientific documentation, and laboratory safety.
I led workshops and individual advising for students joining research groups, preparing conference materials, applying to graduate programs, and developing CVs and personal statements. I also supported campus outreach events connecting prospective and high-school students with research opportunities.
I co-founded a monthly, student-led forum for reading and discussing current chemical literature. The club gives undergraduate and graduate students a low-pressure setting to practice presenting papers, asking technical questions, and exchanging feedback.
From anonymous student evaluations
Explains concepts in an efficient but also easy to understand way.
CSUN Chemistry laboratory student
Sammie was very kind and patient and really easy to talk to throughout the semester.
CSUN Chemistry laboratory student
She does want us to figure out things before we go to her, which I appreciate.
CSUN Chemistry laboratory student
Mentoring and outreach in practice
