Computational Chemistry Workflow and Software Development

Developed automated computational workflows in CHEMSMART for quantum chemistry calculations, thermochemistry analysis, conformational sampling, and database construction. Built a provenance-aware relational database for assembling and querying molecular quantum-chemistry calculations and associated metadata. Implemented a quasi-RRHO-based thermochemistry workflow for automated thermal corrections and construction of Gibbs free energy profiles from Gaussian, ORCA, and xTB outputs, as well as xTB and CREST workflows for automated geometry optimization, frequency calculations, and conformational exploration.