Everything I work on is a version of one question: how do molecules interact? The balance of electrostatics, polarization, dispersion, and charge transfer governs how matter behaves everywhere, from dilute gases to liquids and solids. Get that balance right — at quantum chemical accuracy, at large scale — and whole classes of problems in chemistry and materials open up.
Water is my flagship system, and deliberately so: its hydrogen bond network is the sternest test an interaction theory can face — cooperative, delicate, and unforgiving of shortcuts. My work in correlated and many-body electronic structure theory, using MP2 and CCSD(T), asks how correlation energy decomposes across such a network and how that decomposition can be exploited to reach system sizes canonical methods cannot touch. Bridging the gap between ab initio accuracy and large scale systems is where I work.
The immediate goal is a unified, quantitative theory of hydrogen bonded systems. The longer arc extends the same tools to large scale, chemically complex environments — ion–water systems and electrolytes, where dissolved ions reorganize the network around them; proteins and their hydration shells, where binding and folding are decided by the same intermolecular forces; and metals, oxides, and interfaces.
I am advised by Dr. Sotiris S. Xantheas (University of Washington and Pacific Northwest National Laboratory).