Welcome to Dzade's Materials & Minerals Theory (MMT) Group website. We are a multidisciplinary 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 and application of advanced theoretical methods and computational approaches to unravel structure-property-performance relationships in solid-state materials that are of interest for many applications in renewable energy generation, including but not limited photovoltaics, heterogeneous catalysis, batteries, environmental remediation, and critical minerals extraction. Our goal is to harness the predictive capacity of first-principles calculations to gain a detailed understanding of the fundamental science to engineer and rationally design new functional materials with unparalleled performance.