30 January 2023 @ 3:00 - 5:00 pm, Bentham House LG17 Lecture Room

Electronic reactions play a key role in understanding a host of physical processes – electron transfer reactions that power electrochemistry, energy transfer reactions that drive photosynthesis and electron spin dynamics that govern magnetism, just to name a few. In this talk, we will discuss the utility of diabatic electronic states in qualitatively and quantitively describing these reactions. In particular, we will highlight the development of constrained DFT as a technique for modern simulations of these fascinating systems. We will show how this picture leads to a unified description of electron transfer in photochemistry, energy transfer in molecular films and triplet upconversion in hybrid organic/inorganic devices.