A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.

Tirri, Bernardino; Mazzone, Gloria; Ottochian, Alistar; Gomar, Jerôme; Raucci, Umberto; Adamo, Carlo; Ciofini, Ilaria.

Afiliação

Tirri B; Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modelling, Paris, France.
Mazzone G; Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modelling, Paris, France.
Ottochian A; Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modelling, Paris, France.
Gomar J; L'Oréal, Research and Innovation, Aulnay-sous-Bois, France.
Raucci U; Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modelling, Paris, France.
Adamo C; Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modelling, Paris, France.
Ciofini I; Institut Universitaire de France, Paris, France.

J Comput Chem ; 42(15): 1054-1063, 2021 06 05.

Article em En | MEDLINE | ID: mdl-33797766