Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case
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DOI: 10.1002/jcc.70144
Abstract: The cluster‐in‐solvent approach, that is, the use of the quantum‐mechanical calculation of a spectral observable on a significant number of solute–solvent clusters extracted from semi‐classical simulations, is widely used in computational spectroscopy. However, identifying relevant… read more here.
Keywords: spectroscopy; computational spectroscopy; cluster solvent; solvent approach ... See more keywords