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Marc-Etienne Moret

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Related publications (3)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

Majed Chergui, Marc-Etienne Moret, Ursula Röthlisberger, Ivano Tavernelli

Hybrid DFT/classical molecular dynamics of the long-lived triplet excited state of [Ru(bpy)3]2+ (bpy=2,2-bipyridine) in aqueous solution is used to investigate the solvent-mediated electron localization and dynamics in the triplet metal-to-ligand charge-tr ...

2010

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Marc-Etienne Moret, Ursula Röthlisberger, Ivano Tavernelli

The solvation of the Ru(bPy)(3) (bpy = 2,2'-bipyridyl) cation was studied by molecular dynamics simulations, using both a hybrid QM/MM Car-Parrinello scheme and a classical force field. The trajectory analysis reveals that the first solvation sphere ...

2009

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

Marc-Etienne Moret, Ursula Röthlisberger, Leonardo Guidoni, Ivano Tavernelli, Enrico Marko Tapavicza

The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...

2005