Physical Sciences Division
Manh is interested in understanding materials at electronic and atomistic levels by applying and developing computational methods, aiming at their multidisciplinary applications including catalysis, energy conversion, and nanotechnology. In particular, he has actively been working on (photo-)electrochemical water splitting processes using ab initio simulations. In collaboration with various experimental groups, he has also investigated numerous surface chemistry problems such as polymerization of organic precursors on metal surfaces. He has developed an electrostatics scheme in hybrid quantum mechanics / molecular mechanics simulations that can capture polarization effects in metal/liquid systems. Since joining PNNL in September 2015, Manh has been studying physical chemistry processes at solid/liquid interfaces.