Theoretical chemist Todd Martínez develops and applies new methods that predict and explain how atoms move in molecules. These methods are used both to design new molecules and to understand the behavior of those that already exist. His research group studies the response of molecules to light (photochemistry) and external force (mechanochemistry). Photochemistry is a critical part of human vision, single-molecule spectroscopy, harnessing solar energy (either to make fuels or electricity), and even organic synthesis. Mechanochemistry represents a novel scheme to promote unusual reactions and potentially to create self-healing materials that resist degradation. The underlying tools embody the full gamut of quantum mechanical effects governing molecules, from chemical bond breaking/formation to electron/proton transfer and electronic excited states.
Current research in the Martínez lab aims to make molecular modeling both predictive and routine. New approaches to interactive molecular simulation are being developed, in which users interact with a virtual-reality based molecular modeling kit that fully understands quantum mechanics. New techniques to discover heretofore unknown chemical reactions are being developed and tested, exploiting the many efficient methods that the Martínez group has introduced for solving quantum mechanical problems quickly, using a combination of physical/chemical insights and commodity videogaming hardware.