Speaker
Description
Various experiments have demonstrated that strong collective interaction influences chemical reactivity -- it remains to build a conclusive understanding.
Certain aspects such as a resonant behaviour, specific trends in the thermodynamic observables, and a strong sensitivity to the solvent have been identified as critical.
Capturing those effects in a consistent theoretical model is challenging. Here, we will discuss the beneficial use of ab initio quantum electrodynamics, embedding techniques [3,4], and machine learning [2]. Specific observations include cavity induced resonant changes in rate, enthalpy, and entropy that are qualitatively consistent with experiment [1,2] and changes in the local solute-solvent behaviour induced by collective strong coupling [5]. Lastly, we discuss the consequences of breaking chiral symmetry with specifically designed electromagnetic environments, thus suggesting a new direction for polaritonics and chiral recognition [6,7].
References:
[1] C. Schäfer, J. Flick, E. Ronca, P. Narang, and A. Rubio, Nature Communications, (2022) 13:7817.
[2] C. Schäfer, J. Fojt, E. Lindgren, P. Erhart, to be submitted (2023).
[3] C. Schäfer and G. Johansson, PRL 128, 156402, (2022).
[4] C. Schäfer, Phys. Chem. Lett. 2022, 13, 30, 6905-6911.
[5] M. Castagnola, T. Haugland, E. Ronca, H. Koch, C. Schäfer, to be submitted (2023).
[6] C. Schäfer, D. Baranov, J. Phys. Chem. Lett. 2023, 14, 15, 3777-3784.
[7] D. Baranov, C. Schäfer, M. Gorkunov, ACS Photonics 2023, 10, 8, 2440-2455.
