Cluster-Continuum Modeling
Our group is focusing on developing efficient mixed explicit/continuum solvation procedures to correct deficiencies in continuum solvation models. More accurate and reliable solvation energies would allow more predictive computational modeling of reaction mechanisms that involve explicit solvent interactions.
It would also facilitate more accurate and reliable calculated descriptors for catalysis such as pKas, redox potentials, and hydricities. Accurately modeling molecules in solution phase would allow predictions of new and improved lanthanide extractants and environmentally greener chelants.
Information
People
Alex Maldonado,
Yasemin Basdogan,
Mitch Groenenboom,
Ethan Henderson
Publications
Maldonado et al., J. Chem. Phys., 2020, 152, 130902, DOI: 10.1063/1.5143207.
Basdogan et al., J. Chem. Theory Comput., 2020, DOI: 10.1021/acs.jctc.9b00605.
Ongoing
We are extending cluster-continuum modeling to mixed solvents (e.g. water/methanol and water/acetonitrile).