We present an integrated computational tool, rooted in density functional theory, the polarizable continuum model, and classical molecular dynamics employing spherical boundary conditions, to study the spectroscopic observables of molecules in solution. As a test case, a modified OPLS-AA force field has been developed and used to compute the UV and NMR spectra of acetone in aqueous solution. The results show that provided the classical force fields are carefully reparameterized and validated, the proposed approach is robust and effective, and can also be used by nonspecialists to provide a general and powerful complement to experimental techniques.

Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics / Pavone, Michele; Brancato, Giuseppe; Morelli, Giovanni; Barone, Vincenzo. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 7:(2006), pp. 148-156. [10.1002/cphc.200500357]

Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics

PAVONE, MICHELE;BRANCATO, GIUSEPPE;MORELLI, GIOVANNI;BARONE, VINCENZO
2006

Abstract

We present an integrated computational tool, rooted in density functional theory, the polarizable continuum model, and classical molecular dynamics employing spherical boundary conditions, to study the spectroscopic observables of molecules in solution. As a test case, a modified OPLS-AA force field has been developed and used to compute the UV and NMR spectra of acetone in aqueous solution. The results show that provided the classical force fields are carefully reparameterized and validated, the proposed approach is robust and effective, and can also be used by nonspecialists to provide a general and powerful complement to experimental techniques.
2006
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics / Pavone, Michele; Brancato, Giuseppe; Morelli, Giovanni; Barone, Vincenzo. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 7:(2006), pp. 148-156. [10.1002/cphc.200500357]
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/100568
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 45
  • ???jsp.display-item.citation.isi??? 43
social impact