The primary focus of the research team is on computationally guided engineering of materials and processes with applications ranging from renewable energy, advanced manufacturing, power generation and transportation. The group’s activities predominantly concentrate on scientific problems that are influenced by molecular interactions and interfaces, using a suite of techniques that include first principles, molecular simulations, micro/macro scale models, data analytics with experimental validations and feedback through material synthesis, characterization and measurements. Current materials of interest include multi-principal element (‘high-entropy’) alloys, perovskites, organic photovoltaics. Our publications provide details of the research problems being addressed.

Research sponsorship from the following is gratefully acknowledged:  The National Science Foundation, The Office of Naval Research, the Department of Energy and Ames LaboratoryPennsylvania Infrastructure Technology Alliance (PITA) and Pennsylvania Manufacturing Innovation.