Different static and dynamic multilayer QM/COSMO and QM/MM approaches to compute reduction potentials are introduced. Specifically, the different computational approaches are applied in the computation of reduction potentials of the solvated nucleobases.

These results have been published in The Journal of Chemical Information and Modeling 2022, 62, 3365–3380. DOI: 10.1021/acs.jcim.2c00234.
https://pubs.acs.org/doi/full/10.1021...

A prelimiar version of the paper is freely available in ChemRxiv, DOI: 10.26434/chemrxiv-2022-629k2.
https://chemrxiv.org/engage/chemrxiv/...