Andrew Rappe

Theoretical chemists have a vital role to play in the quest for a sustainable energy future. The unique intellectual toolkit of theoretical chemists spans physical and mathematical fundamentals, computational innovations, and chemical and materials platforms. In this talk, I will present examples of how innovations in theoretical chemical methodology directly enable materials design for goals in alternative energy research.  Presented topics will include:

• Formulations of the bulk photovoltaic effect and the selection of new materials
• New approaches to surface equilibration and the design of new electrocatalysts
• Incorporation of stress in first-principles modeling to harness mechanochemistry
• Design principles and descriptors for novel low-dimensional hybrid perovskites for energy

Through the close integration of new methods and new design principles, theoretical chemists can inspire and interpret experiments, accelerating progress toward our shared energy future.