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Our research is primarily focused on computational materials modeling, with a current emphasis on nanoporous and polymeric materials, geared towards addressing a range of engineering applications in the domains of energy, environmental sustainability, and pharmaceuticals. These applications include carbon capture and conversion, water treatment, and solvent recovery. The overarching objective of our research is to offer mechanistic insights at a microscopic scale, starting from fundamental building blocks, in order to gain a deeper understanding of key physical and chemical processes. This approach aims to bridge the divide between physical sciences and engineering applications, ultimately facilitating the rational design of novel materials tailored for engineering purposes. The research operates at the intersection of multiple disciplines, including materials science, chemistry, physics, and engineering.