Who We Are
We create new computational models that expand capabilities for modeling physical and chemical interactions of atoms in materials. We are particularly interested in computationally efficient methods that accurately describe a broad range of properties for diverse material types. Currently, we have a NSF Career Award project to computationally design mixed matrix membranes for purifying (a) helium from natural gas sources and (b) hydrogen from solar water splitting. This project involves developing better techniques to automate the construction of polarizable, flexible, force-fields for atomistic simulations of gas separations in metal-organic frameworks. We are developing computational techniques to efficiently compute atom-in-material polarizabilities, dispersion coefficients, and multi-body dispersion inclusive DFT functionals for materials modeling. Recently, our interests expanded to modeling nuclear structures. For more information, please click on one of the above menu items.