Welcome to the Roy Lab

The research interests of the Clean Energy Materials Modeling Laboratory (CEMMLab) lie in clean energy and environments, including photovoltaics and photocatalysts. We utilize a combination of computational tools, including state-of-the-art density functional theory, molecular dynamics, machine learning, and first principles approach, to predict the properties of new materials and provide design principles to enhance the photophysical properties of materials. Our group also develops structure-activity relationships and applies multiscale tools to elucidate complex chemical processes on nanomaterials.