Gordon Center W301/W303 929 E. 57th Street
929 E. 57th Street
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, exciton up conversion and singlet fission in solar cells.