We are a group of graduate students and postdocs doing theoretical and computational research on chemical reaction and vibrational dynamics of molecules, molecular clusters and molecular solids and fluids. The key input to these studies is an accurate, high-dimensional potential energy surface. This is obtained by fitting tens of thousands and even hundreds of thousands of ab initio electronic energies using linear least squares fits in a basis of special polynomials that are invariant to permutations of like atoms. To date, roughly 55 such potentials have been developed by our group.
Current work is on the unimolecular dissociation of the Criegee intermediate, CH3CHOO, roaming, water clusters, hcl/water clusters, liquid water, hydrated hydronium, hydrated ion pairs, methane hydrate clathrates. Many of these projects are done in collaboration with prominent experimental groups.
We also develop new methods and software, such as the code MULTIMODE and software to generate the permutationally invariant polynomials.