The Knepp Lab investigates problems with modern electronic-structure theory and molecular dynamics on high-performance computers. We use theory and simulation to understand how structure, dynamics, and external stimuli influence the properties of molecules and materials. Current projects include the rational design of molecular photoswitches, excited-state dynamics, charge transport and thermal effects in glasses and crystalline materials, and interfacial behavior in functional coatings. By uncovering mechanistic detail and structure–property relationships, our research provides guidance for the design of advanced materials and responsive molecular systems with practical applications in photopharmaceuticals, energy, and functional coatings.
