Research / Questions & methods
From electronic structure
to molecular behavior.
Ground- and excited-state calculations provide complementary views of how molecules form, transform, and interact with light.
Reaction mechanisms
How do templates guide macrocycle formation?
My crown ether studies examine pathways in the synthesis of dibenzo-18-crown-6 and benzo-21-crown-7, including intermediates, transition states, and metal-ion template effects.
DFT · transition states · reaction pathways
Photochemistry & excited states
What governs a molecular photoswitch?
My work on azo crown ethers investigates photochemical and thermal isomerization, including strained cyclic systems and potassium-coordinated butterfly crown ethers. Related work examines N-oxide photochemistry and polyene photodynamics.
TDDFT · spin-flip methods · potential energy surfaces · conical intersections
Photophysics & sensing
How does molecular environment change an optical response?
Collaborative studies connect molecular structure and environment with emission, proton transfer, and sensing. Systems include pyrroloquinoxalines, β-carboline fluorophores, and supramolecular sensor assemblies.
Computational spectroscopy · proton transfer · charge transfer · spin-orbit coupling
Making calculations useful.
Python and Bash workflows support data extraction, structure processing, and analysis.
See the software ↗Interactive photochemistry
Follow an excited-state pathway.
Rotate model energy surfaces and explore fluorescence, triplet formation, and conical intersections.
Launch the explorer ↗