Optical properties of wine pigments: theoretical guidelines with new methodological perspectives

Article ID	Journal	Published Year	Pages	File Type
5215187	Tetrahedron	2015	38 Pages	PDF

Keywords

Wine pigments IEFPCM Non-Local Density Functional Theory Conductor-like Polarizable Continuum Model Austin Model 1 CPCM AM1 MM-PBSA CC2 BSSE HMO CAM-B3LYP ASC DFT-D DFT Anthocyanins Charge transfer Homo highest occupied molecular orbital basis set superposition error Configuration interaction Ground state Excited state Coupled cluster Molecular dynamics Quantum chemistry LUMO generalized Born Molecular mechanics Density functional theory Dispersion-corrected density functional theory Hartree–Fock indo Linear response COSMO Lowest Unoccupied Molecular Orbital Copigmentation GAFF

Related Topics

Physical Sciences and Engineering Chemistry Organic Chemistry

Optical properties of wine pigments: theoretical guidelines with new methodological perspectives

Authors

Patrick Trouillas, Florent Di Meo, Johannes Gierschner, Mathieu Linares, Juan Carlos Sancho-GarcÃa, Michal Otyepka,