Dispersion interactions can tune the excitation energies of chromophores in solvent or protein environments. This effect has however remained beyond the reach of hybrid QM/MM methods. In this paper we present a polarizable embedding QM/MM framework, named QM/MMPol-cLR3, that can accurately account for chromophore-environment dispersion interactions in the excited state, in addition to electrostatics and polarization. This method allows us to quantify the magnitude of dispersion effects on the photochromism of artificial and natural chromophores in solvent and protein environments.
C. A. Guido, L. Cupellini, B. Mennucci, C. Curutchet,
How Dispersion Interactions at the Excited State Can Tune Photochromism of Embedded Chromophores
J. Am. Chem. Soc. 2025, ASAP, DOI: 10.1021/jacs.5c19241