Graduate Research Assistant - University of Kentucky - Lexington, KY
(2024-01 - 2026-04)
Advisor: Prof. Chad Risko
- Designed and executed multiscale investigations of noncovalent interactions across organic electronic and energy materials, integrating DFT, TD-DFT, SAPT, and molecular dynamics to deliver mechanistic insight from single-molecule to bulk-material scales.
- Elucidated nucleation and growth mechanisms in organic semiconductors (BTBT, C8BTBT) using CμMD and harmonic density restraint-based MD, exposing the interplay between classical and non-classical growth mechanisms and how pendant alkyl chains modify the noncovalent interaction landscape.
- Investigated redox-active electrolyte systems for nonaqueous redox-flow batteries using MD simulations characterizing structural organization, ion transport, and solution viscosity as functions of concentration and state of charge; results benchmarked against experimental data (ACS Appl. Energy Mater. 2023; ACS Energy Fuels 2025).
- Applied electronic structure calculations to compute reaction energetics, molecular stability, and electronic structure in gold(III) macrocycles relevant to anticancer activity, correlating computational predictions with experimental cell toxicity data (ChemBioChem 2026).
- Analyzed intramolecular NCIs in thiophene-based heteroaromatic systems using DFT, TD-DFT, and SAPT, establishing how fluorination pattern and connectivity modulate conformational preferences, optoelectronic properties, and solid-state optical behavior (JMCC, submitted).
- Built scalable Python pipelines for high-throughput DFT and MD analysis on HPC clusters, automating trajectory processing, electronic property extraction, and structural metrics; reduced manual analysis time by ~50% and enabled systematic screening across thousands of molecular configurations.
- Developed automated MD candidate screening workflows for rapid computational hit prioritization, reducing screening time by ~50%; demonstrated end-to-end pipelines from simulation to experimental follow-up recommendation.
- Compiled and benchmarked quantum chemistry codes (PSI4, ORCA, Gaussian) and MD packages (GROMACS, PLUMED) from source on Linux HPC; deployed reproducible Singularity containers across cluster environments.
- Provided HPC user support to lab members and collaborators, SLURM job scripting, Conda/module configuration, and simulation workflow debugging on the Lipscomb HPC cluster (University of Kentucky).
- Contributed computational data and MD/DFT results to NSF grant proposal submissions, enabling evidence-based justification of proposed research directions.
Graduate Teaching Assistant - University of Kentucky - Lexington, KY
(2021-08 - 2023-12)
- Led general chemistry laboratory instruction and managed course coordination for 300+ students per semester as lead TA across 5+ semesters.
- Mentored and trained incoming teaching assistants, contributed to inclusive STEM learning environments.
Graduate Teaching Assistant & Computational Research Center TA - Institute of Chemistry, Ceylon - Sri Lanka
(2019-12 - 2021-06)
- Served as lead TA for chemistry laboratories, managed teaching schedules, safety compliance, and professional development of incoming TAs.
- Organized and coordinated educational seminars for undergraduate students and industry personnel, supporting skills development and applied chemistry exposure.
- Guided students in computational research methods as TA-in-charge of the Computational Research and Learning Center.
Undergraduate Research Assistant - Institute of Chemistry, Ceylon - Sri Lanka
(2018-08 - 2019-08)
- Designed, synthesized, and characterized quinazolinone derivatives as potential urease inhibitors against H. pylori; evaluated activity in vitro using analytical assays.
- Integrated computational molecular docking with in vitro SAR analysis to prioritize candidates and guide iterative lead optimization.
- Presented oral findings at an international conference (Frontiers in Chemical Technology 2020, Sri Lanka).
