Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally tuned range-separated hybrid functional

Keyphrases

• Aromatic Heterocycles 100%
• Aromatic Ring 33%
• Benzene 16%
• Complex Organic Molecules 16%
• Computational Cost 16%
• Copper Phthalocyanine 16%
• Delocalized State 16%
• Density Functional Theory 16%
• DFT-based Method 16%
• Electron Spectrum 100%
• Electronic Structure of Molecules 16%
• Frontier Orbital Energy 16%
• Gas-phase Molecules 16%
• GW Approach 16%
• GW Approximation 16%
• Hartree-Fock Exchange 16%
• Higher Symmetries 16%
• Hybrid Method 66%
• Localized States 16%
• Many-body Perturbation Theory 33%
• Order of Accuracy 16%
• Organic System 16%
• Photoemission 16%
• Pyridine 16%
• Pyrimidine 16%
• Quantitative Evaluation 16%
• Range-separated Hybrid 100%
• Structure Prediction 16%
• Valence Band Structure 50%
• Valence Electrons 100%
• Valence State 16%

Chemistry

• Aromatic Structure 66%
• Benzene 33%
• Copper Phthalocyanine 33%
• Density Functional Theory 66%
• Electron Spectra 100%
• Electronic State 100%
• Frontier Orbital 33%
• Heterocyclic Compound 100%
• Many-Body Perturbation Theory 66%
• Photoemission 33%