We develop and employ theoretical and computational methods to understand and predict realistic complex materials’ properties including solids, liquids, interfaces, nanostructures at the atomistic level from first
principles. We tightly work with experimentalists, interpret experimental observations and predict new materials and architecture with improved functionality for energy conversion applications.
Solar water splitting requires optimizing materials for good light absorption and electron hole separation, efficient interface charge transfer at phoelectrode/catalyst and catalyst/water interfaces, and eventually catalytic response at catalyst/H2O interface to generate H2 and O2 with high efficiency. We use DFT, many body perturbation theory and ab-initio molecular dynamics to understand the optical, carrier transport and catalytic properties and predict new materials with improved functionality.
Learn about our research and our methods. We provide charts, graphs, and descriptions, and resources to papers that support our theories and approaches.
Resource our publications and documentation. Publications are presented in chronological order to view the evolution of our research and theoretical developments.
Teaching materials and guidelines for students and interested parties. Various lessons plans and educational resources. Additional support for ongoing classes will be posted here.