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Royal Society of Chemistry, Dalton Transactions, 47(43), p. 17610-17614, 2014

DOI: 10.1039/c4dt02151g

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Accurate yet Feasible Computations of Resonance Raman Spectra for Metal Complexes in Solution: [Ru(bpy)3]2+ as a Case Study

Journal article published in 2014 by Alberto Baiardi, Camille Latouche, Julien Bloino ORCID, Vincenzo Barone
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Herein we present a new and promising approach for the high-resolution modeling of vibrational Resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.