High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

Physics & Astronomy

• absorption spectra 59%
• configuration interaction 65%
• configurations 8%
• density functional theory 24%
• electronics 8%
• electrons 6%
• energy 18%
• excitation 31%
• extrapolation 15%
• graphene 65%
• orbitals 11%
• performance 14%
• perturbation theory 13%
• polycyclic aromatic hydrocarbons 100%
• pyrenes 85%
• quantum dots 61%
• spectroscopy 16%
• valence 11%

Chemistry

• Absorption Spectrum 58%
• Arene 64%
• Coronene 82%
• Density Functional Theory 24%
• Electronic State 14%
• Energy 37%
• Error 30%
• Multireference Configuration Interaction 58%
• Orbital 16%
• Perturbation Theory 23%
• Pyrene 39%
• Ultraviolet Spectrum 32%
• UV/VIS Spectroscopy 50%
• Valence 17%