Open AccessOptical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach
Author(s) -
Franco Egidi,
Ivan Carnimeo,
Chiara Cappelli
Publication year - 2014
Publication title -
optical materials express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.925
H-Index - 66
ISSN - 2159-3930
DOI - 10.1364/ome.5.000196
Subject(s) - density functional theory , polarizability , materials science , dispersion (optics) , aqueous solution , refractive index , chemical physics , molecular physics , optics , computational chemistry , optoelectronics , physics , chemistry , molecule , quantum mechanics