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Andrew Rappe

Theoretical chemistry for a sustainable future

Thu, Oct. 13, 2022, 4:30pm
Taylor Auditorium, Frick Chemistry Lab B02
Host: William Jacobs

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.