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Scientific Computing

Scientific Computing

Modeling and analysis of the interactions between transport phenomena and chemical reactions in chemical, biological, and materials processes. Development of multi-scale process models and advanced optimization and control schemes that maximize production efficiency while improving energy and environmental sustainability, process safety, and reliability. Development of advanced computational tools that employ quantum mechanical and molecular simulations to study complex chemical reactions, design new catalysts and drugs, and elucidate biomolecular interactions that can lead to new therapeutic interventions for debilitating diseases like cancer.