Continuum vs. atomistic approaches to computational spectroscopy of solvated systems.
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DOI: 10.1039/d2cc07079k
Abstract: Molecular spectral signals can be significantly altered by solvent effects. Among the many theoretical approaches to this problem, continuum and atomistic solvation models have emerged as the most effective for properly describing solvent effects on… read more here.
Keywords: computational spectroscopy; spectroscopy; continuum atomistic; spectroscopy solvated ... See more keywords