Work in our group encompasses a range of problems in theoretical and computational chemical physics which are important in the interdisciplinary areas of biophysics, environmental science, and materials and nanoscience. Our primary interests can be grouped under the heading of phase equilibria in complex and confined systems. We focus on the interactions in and among microphase domains and on the stability of extremely small clusters.
In systems confined to the nanoscale regime, the normal, bulk thermodynamic rules are bent or broken. Because the scale is so much smaller than bulk, surface effects can -- and often do -- become dominant. It becomes necessary to understand these effects and their impact on material properties at a fundamental level. In order to study such influences and behaviors, we use multiscale simulation techniques, incorporating continuum, mesoscale, and atomistic molecular dynamics simulations.
Another research avenue pursued in our group involves the study of systems with highly-correlated electrons using high-level ab initio quantum chemistry calculations, as well as the use of these methods to develop accurate force fields for our molecular dynamics simulations.
Current Projects
