Overview

Computational molecular science is an active research area emerging from science, engineering, and mathematics. It is a technology to provide an understanding of experimental observations, utilizing mathematical algorithms, statistics, and large databases while combining physical and chemical theories. This technology is able to provide a way to study scientific events that happen too slowly or quickly or are too small or large to be explored in traditional laboratories.

Our lab has broad interests in understanding the kinetics and dynamics of complex systems at the nano scale, from self-assembly of nanoparticles to charge transport in solar cells. We support our efforts by a combination of expertise and knowledge of classical theory of dynamics, transport, molecular biophysics, thermodynamics, statistical mechanics, and quantum mechanics. We also use various computational tools including denisty functional theory, molecular dynamics, and Monte Carlo simulations to implement state-of-the-art theoretical approacches.