Welcome to Dzade's Materials & Minerals Theory (MMT) Group website. We are an interdisciplinary research group in the John and Willie Leone Family Department of Energy and Mineral Engineering at The Pennsylvania State University. The MMT Group sits on the interface of Physical Chemistry, Applied Physics, Computer Science, Machine Learning, Materials Science and Engineering, and specializes in the development of new intuitions or “design rules” – connecting emergent properties and function to chemical composition and structure. We harness the predictive capacity of multiscale materials modeling approaches, including first-principles DFT calculations and MD simulations, to unravel structure-property-performance relationships in solid-state materials and minerals. Our research work is multidisciplinary, encompassing major contributions to the deeper understanding of surface and interface phenomena and atomistic processes in energy materials, especially those related to thin-film solar cells (including perovskite solar cells), photo(electro)catalysts, batteries, and critical mineral beneficiation. We interact closely with leading experimental research groups nationally and internationally to guide and be inspired by state-of-the-art studies of real physical systems, and to validate and further develop a deeper fundamental understanding of materials properties and their optimization for performance enhancement.