The research activities of the group are theoretical understanding and property predictions for high performance organic and polymeric electronic materials through quantum chemistry and condensed matter physics investigations, with the help of computational technology.

We are able to predict with reliability the charge mobility in organic semiconductors and carbon based nano-materials. We are developing methodology to predict the light-emitting quantum efficiency of organic and organo-metallic compounds and polymers, as well as absorption and emission spectra by considering both Duschinsky rotation and Herzberg-Teller effects.

We are interested in modeling the photovoltaic process for polymer solar cells, organic thermoelectrics, organic/metal interface electronic structures, as well as molecular self-assembly/de-assembly processes.

Our methodology development activities focus mainly on:
(i) electron non-adiabatic dynamics for two surfaces, with both displaced/distorted multi-dimensional harmonic model and surface hopping/Ehrenfest dynamics for either charge transport and excited state decays;
(ii) dynamic Monte Carlo and random walk simulation coupled with Poisson equation solver;
(iii) equation of motion coupled cluster and its nonlinear responses for optical processes.