Quantentheoretische Beitr�ge zum Benzolproblem: I. Die Elektronenkonfiguration des Benzols und verwandter Verbindungen

A comprehensive review of ZnO materials and devices

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Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion

Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2005) · Chemical Reviews · doi:10.1021/cr030088+ · Cited by 3,847

Quantum Monte Carlo simulations of solids

Foulkes, W. M. C., Mitas, L., Needs, R. J., & Rajagopal, G. (2001) · Reviews of Modern Physics · doi:10.1103/revmodphys.73.33 · Cited by 2,336

Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization

Geuenich, D., Hess, K., Köhler, F., & Herges, R. (2005) · Chemical Reviews · doi:10.1021/cr0300901 · Cited by 1,675

Molecular Orbital Theory for Organic Chemists

Streitwieser, A. (2013) · ACS Symposium Series · doi:10.1021/bk-2013-1122.ch009 · Cited by 1,520

Classification of Spectra of Cata-Condensed Hydrocarbons

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The Nature of the Bonding in Transition-Metal Compounds

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Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

Poater, J., Duran, M., Solà, M., & Silvi, B. (2005) · Chemical Reviews · doi:10.1021/cr030085x · Cited by 803

The Diamagnetic Anisotropy of Aromatic Molecules

Pauling, L. (1936) · The Journal of Chemical Physics · doi:10.1063/1.1749766 · Cited by 731

Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies

Cyrański, M. K. (2005) · Chemical Reviews · doi:10.1021/cr0300845 · Cited by 638

A Quantum-Mechanical Theory of Light Absorption of Organic Dyes and Similar Compounds

Kuhn, H. (1949) · The Journal of Chemical Physics · doi:10.1063/1.1747143 · Cited by 555

Energy decomposition analysis

Zhao, L., von Hopffgarten, M., Andrada, D. M., & Frenking, G. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1345 · Cited by 521

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Domingo, L. (2016) · Molecules · doi:10.3390/molecules21101319 · Cited by 512

Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations

Rosenberg, M., Dahlstrand, C., Kilså, K., & Ottosson, H. (2014) · Chemical Reviews · doi:10.1021/cr300471v · Cited by 505

Magnetic criteria of aromaticity

Gershoni-Poranne, R., & Stanger, A. (2015) · Chem. Soc. Rev. · doi:10.1039/c5cs00114e · Cited by 494

Forty years of Clar's aromatic π-sextet rule

Solà, M. (2013) · Frontiers in Chemistry · doi:10.3389/fchem.2013.00022 · Cited by 473

Conceptual density functional theory: status, prospects, issues

Geerlings, P., Chamorro, E., Chattaraj, P. K., De Proft, F., Gázquez, J. L., Liu, S., Morell, C., Toro-Labbé, A., Vela, A., & Ayers, P. (2020) · Theoretical Chemistry Accounts · doi:10.1007/s00214-020-2546-7 · Cited by 459

The Nature of the Chemical Bond. V. The Quantum-Mechanical Calculation of the Resonance Energy of Benzene and Naphthalene and the Hydrocarbon Free Radicals

Pauling, L., & Wheland, G. W. (1933) · The Journal of Chemical Physics · doi:10.1063/1.1749304 · Cited by 441

A review on triphenylamine (TPA) based organic hole transport materials (HTMs) for dye sensitized solar cells (DSSCs) and perovskite solar cells (PSCs): evolution and molecular engineering

Agarwala, P., & Kabra, D. (2017) · Journal of Materials Chemistry A · doi:10.1039/c6ta08449d · Cited by 384

Möbius Aromaticity and Delocalization

Rzepa, H. S. (2005) · Chemical Reviews · doi:10.1021/cr030092l · Cited by 379

Semiempirical quantum–chemical methods

Thiel, W. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1161 · Cited by 353

Separation of the energetic and geometric contributions to the aromaticity of π-electron carbocyclics.

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A Different Story of π-DelocalizationThe Distortivity of π-Electrons and Its Chemical Manifestations

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Stabilization of anti-aromatic and strained five-membered rings with a transition metal

Zhu, C., Li, S., Luo, M., Zhou, X., Niu, Y., Lin, M., Zhu, J., Cao, Z., Lu, X., Wen, T., et al. (2013) · Nature Chemistry · doi:10.1038/nchem.1690 · Cited by 295

Unambiguous Identification of Möbius Aromaticity for meso-Aryl-Substituted [28]Hexaphyrins(1.1.1.1.1.1)

Sankar, J., Mori, S., Saito, S., Rath, H., Suzuki, M., Inokuma, Y., Shinokubo, H., Suk Kim, K., Yoon, Z. S., Shin, J.-Y., et al. (2008) · Journal of the American Chemical Society · doi:10.1021/ja801983d · Cited by 261

Molecular orbital theory of aromatic ring currents

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Aromaticity: Quo Vadis

Merino, G., Solà, M., Fernández, I., Foroutan-Nejad, C., Lazzeretti, P., Frenking, G., Anderson, H. L., Sundholm, D., Cossío, F. P., Petrukhina, M. A., et al. (2023) · Chemical Science · doi:10.1039/d2sc04998h · Cited by 210

A uniform approach to the description of multicenter bonding

Szczepanik, D. W., Andrzejak, M., Dyduch, K., Żak, E., Makowski, M., Mazur, G., & Mrozek, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp02932a · Cited by 207

Global aromaticity at the nanoscale

Rickhaus, M., Jirasek, M., Tejerina, L., Gotfredsen, H., Peeks, M. D., Haver, R., Jiang, H.-W., Claridge, T. D. W., & Anderson, H. L. (2020) · Nature Chemistry · doi:10.1038/s41557-019-0398-3 · Cited by 175

Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation.

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Spectroscopic Diagnosis of Excited-State Aromaticity: Capturing Electronic Structures and Conformations upon Aromaticity Reversal

Oh, J., Sung, Y. M., Hong, Y., & Kim, D. (2018) · Accounts of Chemical Research · doi:10.1021/acs.accounts.7b00629 · Cited by 123

Energetics of Baird aromaticity supported by inversion of photoexcited chiral [4n]annulene derivatives

Ueda, M., Jorner, K., Sung, Y. M., Mori, T., Xiao, Q., Kim, D., Ottosson, H., Aida, T., & Itoh, Y. (2017) · Nature Communications · doi:10.1038/s41467-017-00382-1 · Cited by 115

Silicon vacancy center in4H-SiC: Electronic structure and spin-photon interfaces

Soykal, Ö. O., Dev, P., & Economou, S. E. (2016) · Physical Review B · doi:10.1103/physrevb.93.081207 · Cited by 109

Global Aromaticity in Macrocyclic Cyclopenta‐Fused Tetraphenanthrenylene Tetraradicaloid and Its Charged Species

Lu, X., Gopalakrishna, T. Y., Phan, H., Herng, T. S., Jiang, Q., Liu, C., Li, G., Ding, J., & Wu, J. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201807185 · Cited by 76

How do the Hückel and Baird Rules Fade away in Annulenes?

Casademont-Reig, I., Ramos-Cordoba, E., Torrent-Sucarrat, M., & Matito, E. (2020) · Molecules · doi:10.3390/molecules25030711 · Cited by 71

Manifestations of Antiaromaticity in Organic Materials: Case Studies of Cyclobutadiene, Borole, and Pentalene

Hong, C., Baltazar, J., & Tovar, J. D. (2022) · European Journal of Organic Chemistry · doi:10.1002/ejoc.202101343 · Cited by 68

Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

Papadakis, R., Li, H., Bergman, J., Lundstedt, A., Jorner, K., Ayub, R., Haldar, S., Jahn, B. O., Denisova, A., Zietz, B., et al. (2016) · Nature Communications · doi:10.1038/ncomms12962 · Cited by 67

The Resonance Energy of Benzene: A Revisit

Mo, Y. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp808941h · Cited by 52

Global Aromaticity and Antiaromaticity in Porphyrin Nanoring Anions

Peeks, M. D., Jirasek, M., Claridge, T. D. W., & Anderson, H. L. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201909032 · Cited by 49

Is coronene better described by Clar's aromatic π‐sextet model or by the AdNDP representation?

Kumar, A., Duran, M., & Solà, M. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24801 · Cited by 46

Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

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Electron-driven proton transfer relieves excited-state antiaromaticity in photoexcited DNA base pairs

Karas, L. J., Wu, C.-H., Ottosson, H., & Wu, J. I. (2020) · Chemical Science · doi:10.1039/d0sc02294b · Cited by 41

Triplet-State Structures, Energies, and Antiaromaticity of BN Analogues of Benzene and Their Benzo-Fused Derivatives

Baranac-Stojanović, M. (2019) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.9b01858 · Cited by 24

Effect of size, charge, and spin state on Hückel and Baird aromaticity in [ N ]annulenes

Van Nyvel, L., Alonso, M., & Solà, M. (2025) · Chemical Science · doi:10.1039/d4sc08225g · Cited by 19

Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect

Stojanović, M., Aleksić, J., & Baranac-Stojanović, M. (2021) · Chemistry · doi:10.3390/chemistry3030055 · Cited by 13

Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices

Kenouche, S., Bachir, N., Bouchal, W., & Martínez-Araya, J. I. (2024) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2024.108728 · Cited by 8

Descriptors of Aromaticity: Energetic Criteria

(2022) · Aromaticity and Antiaromaticity · doi:10.1002/9781119085928.ch6 · Cited by 5

Size Effects on Aromaticity in Cyclo[ n ]Carbons: From Global π Delocalization to the Evolution of Double‐π (Anti)aromaticity

Sun, L., Zuo, G., Sun, M., & Zheng, Y. (2026) · International Journal of Quantum Chemistry · doi:10.1002/qua.70192