Computational Mechanism Analysis
Elucidating reaction mechanisms and selectivity origins using DFT and NCI analysis.
Beyond Energy Profiles
Computational chemistry serves as a lens to see what happens in the flask. Using DFT (Density Functional Theory), we model the precise transition states where bonds are made and broken.
Interactive Structure Database
Explore the full collection of computed intermediates and transition states from my research in an interactive 3D environment.
Open Thesis ViewerMy Computational Toolbox
Reaction Profiles
Mapping full energy landscapes to identify rate-determining steps and selectivities.
NCI Analysis
Visualizing weak forces (dispersion, H-bonds) that dictate ligand docking.
NBO Analysis
Studying orbital overlaps and electronic transfers in transition states.
Conformational Sampling
Exploring flexible ligand dynamics using CREST/xTB molecular dynamics.