Monday, 30 January 2023 15:00 – 17:00
University College London, Bentham House LG17 Lecture Room, 4-8 Endsleigh Gardens, London WC1H 0EG (https://www.google.co.uk/maps/place/51%C2%B031'35.5%22N+0%C2%B007'52.2%22W/@51.526533,-0.131168,16z/data=!4m5!3m4!1s0x0:0x164232d6571a4921!8m2!3d51.526533!4d-0.131168?hl=en)
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.
University College London, Bentham House LG17 Lecture Room, 4-8 Endsleigh Gardens, London WC1H 0EG (https://www.google.co.uk/maps/place/51%C2%B031'35.5%22N+0%C2%B007'52.2%22W/@51.526533,-0.131168,16z/data=!4m5!3m4!1s0x0:0x164232d6571a4921!8m2!3d51.526533!4d-0.131168?hl=en)
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.
