The journal of physical chemistry letters

Dixon IM, Bonnet S, Alary F, Cuny J.
PMID: 34323082
J Phys Chem Lett. 2021 Aug 05;12(30):7278-7284. doi: 10.1021/acs.jpclett.1c01424. Epub 2021 Jul 29.

The understanding of photoinduced ligand exchange mechanisms in polypyridyl ruthenium(II) complexes operating in aqueous solution is of crucial importance to rationalize their photoreactivity. Herein, we demonstrate that a synergetic use of ab initio molecular dynamics simulations and static calculations,...