My research interests are within the broad and rapidly growing field of computational materials science. In particular, my work is application of numerical methods that are based on the solution of the quantum-mechanical equations (i.e. from first-principles or ab initio calculations) to explore materials for the next-generation energy applications. These findings aim to the accurate and predictive description of the most critical structural, electronic and optical properties of a variety of energy materials; the exploration of surface and interface phenomena that can be key parameters for their application in opto-electronic devices, and finally the design of new materials using state-of-the-art computational approaches.