Modern computational and theoretical approaches accurately quantify molecular aromaticity
the verdict
SUPPORTED
the evidence backs this
confidence 77/100
Modern computational methods, including density functional theory and advanced quantum chemical descriptors, successfully and accurately quantify molecular aromaticity across various chemical systems and external conditions.
Evidence for · 6
Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation- $$ \pi $$ Bonding.
2026 · cited by 1
Paper 0 uses quantum chemical methods, ring-based reactivity descriptors, and topological indicators to accurately predict local aromaticity and cation interactions in nanographenes.
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More for · 5
How to evaluate aromaticity under pressure? Benzene as a benchmark system.
2026 · cited by 0
Paper 1 uses state-of-the-art quantum chemical methodologies and complementary structural, electronic, and magnetic descriptors to evaluate aromaticity under pressure.
Substituent-modulated adaptive aromaticity in NHC-pyrrolyl cations: a combined DFT and machine learning study.
2026 · cited by 0
Paper 8 employs density functional theory and multiple aromaticity descriptors (HOMA, NICS, MCI, ACID, EDDB) alongside machine learning to quantify substituent-modulated adaptive aromaticity.
Craig Excited-State Aromaticity in Metallabenzenes: How, When, and Why?
2026 · cited by 0
Paper 9 applies ab initio valence bond theory and diverse aromaticity indices to demonstrate and quantify Craig excited-state aromaticity in metallabenzenes.
Hydration-induced modulation of aromaticity and reactivity in anthocyanidins: a quantum mechanical study.
2026 · cited by 0
Paper 10 uses quantitative assessment tools like HOMA and PDI to accurately evaluate how hydration modulates the aromaticity of anthocyanidins across different rings.
Schleyer-type hyperconjugative aromaticity in CH isomers of diazoles revealed by DFT and NBO analysis.
2026 · cited by 0
Paper 11 employs density functional theory and multicriteria indices (HOMED, BI, NICS) to quantify Schleyer-type hyperconjugative aromaticity in diazole isomers.