Solvation and Optical Activity / Quantum Chemistry and XML
This series of computational projects focuses on the determination of chiroptical properties of molecules in solution with both wavefunction and density functional methods. The researchers are implementing and applying related theoretical approaches including embedding models to simulate solvent, micro-solvation models, and solvent continuum models. The group is also working on the use of XML machine-readable output to examine ensembles of photoactive and bioactive compounds.
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