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Continuum vs. atomistic approaches to computational spectroscopy of solvated systems.
Giovannini, Tommaso; Cappelli, Chiara.
Afiliación
  • Giovannini T; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy. chiara.cappelli@sns.it.
  • Cappelli C; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy. chiara.cappelli@sns.it.
Chem Commun (Camb) ; 59(38): 5644-5660, 2023 May 09.
Article en En | MEDLINE | ID: mdl-37074209
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 the spectroscopic signal. In this feature article, we review the continuum and atomistic descriptions as applied to the calculation of molecular spectra, by detailing the similarities and differences between the two approaches from the formal point of view and by analyzing their advantages and disadvantages from the computational point of view. Various spectral signals, of increasing complexity, are considered and illustrative examples, selected to exacerbate the differences between the two approaches, are discussed.

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Italia

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Italia
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