Is azulene's local aromaticity and relative stability driven by the Glidewell–Lloyd rule?

Rodrigo Báez-Grez and Ricardo Pino Rios

Phys. Chem. Chem. Phys., 2024, 26, 12162
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Recent advances in versatile pyridazine-cored materials: principles, applications, and challenges

Jing Zhang, Yanze Jiang, Xiaojie Cheng, Yingjie Xie, Jianfeng Zhao and Jiena Weng

J. Mater. Chem. C, 2023, 11, 5563
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Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

Hassan Harb, Sarah N. Elliott, Logan Ward, Ian T. Foster, Stephen J. Klippenstein, Larry A. Curtiss and Rajeev Surendran Assary

Digital Discovery, 2023, 2, 1813
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HOMER: a reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states

Enrique M. Arpa and Bo Durbeej

Phys. Chem. Chem. Phys., 2023, 25, 16763
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Synthetic access to organyl-substituted 1,2,3-benzodiazaborines with turn-on fluorescence activity

Leonie Wüst, Johannes Chorbacher, Tim Wellnitz, Samuel Nees, Holger Helten and Holger Braunschweig

Chem. Sci., 2025, 16, 7284
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Photoelectron angular distribution of benzene: Can the asymmetry parameter be considered a benchmark?

M.H. Ribas, J.M.H. Fófano, M.G.P. Homem and M.M. Fujimoto

Journal of Electron Spectroscopy and Related Phenomena, 2024, 273, 147441
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Studying excited-state-specific perturbation theory on the Thiel set

Rachel Clune, Jacqueline A. R. Shea, Tarini S. Hardikar, Harrison Tuckman and Eric Neuscamman

The Journal of Chemical Physics, 2023, 158
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Synthesis of 5-phenyl-1,8-naphthalic anhydrides: An exercise in acenaphthene chemistry

Ana Prieto, Christian Paetz, Bernd Schneider and Felipe Otálvaro

Tetrahedron Letters, 2024, 135, 154907
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Ultra-photostable small-molecule dyes facilitate near-infrared biophotonics

Kui Yan, Zhubin Hu, Peng Yu, Zuyang He, Ying Chen, Jiajian Chen, Haitao Sun, Shangfeng Wang and Fan Zhang

Nat Commun, 2024, 15
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Plasmonic Surface of Metallic Gold and Silver Nanoparticles Induced Fluorescence Quenching of Meso-Terakis (4-Sulfonatophenyl) Porphyrin (TPPS) and Theoretical–Experimental Comparable

Ahmed A. Aboalhassan, Samy A. El-Daly, El-Zeiny M. Ebeid and Mahmoud A. S. Sakr

J Fluoresc, 2022, 32, 2257
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Theoretical exploration on the aromaticity regulation of prophyrazine by (de)protonation and (de)hydrogenation

jinpeng Li, Mengmeng Zhu and Sufan Wang

Computational and Theoretical Chemistry, 2024, 1233, 114501
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Deep exploration of lipid oxidation into flavor compounds: A density functional theory study on (E)-2-decenal thermal oxidative reaction

Binchen Wang, Shang Wang, Yi Wang, Sufang Zhang, Xinping Lin, Xianbing Xu, Chaofan Ji, Huipeng Liang and Liang Dong

Food Chemistry, 2023, 428, 136725
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Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

Carlos V. Santos, Shirlene A. Monteiro, Amanda S. C. Soares, Isabeli C. A. Souto and Renaldo T. Moura

J. Phys. Chem. A, 2023, 127, 7997
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A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant

S. Yuvarani, A. Abiram and G. Praveena

Theor Chem Acc, 2024, 143
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Three-body fragmentation dynamics of C5H5N3+ produced by 200-eV electron-impact triple ionization

Xintai Hao, Menhao Yang, Jiaqi Zhou, Xiaorui Xue, Qibo Ma, Lei Wang, Peng Li and Xueguang Ren

Phys. Rev. A, 2025, 112
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Frontier Orbital Views of Stacked Aromaticity

Kazuki Okazawa, Yuta Tsuji and Kazunari Yoshizawa

J. Phys. Chem. A, 2023, 127, 4780
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Theoretical Evaluation of the Properties of Nitrogen-Doped C24 Fullerenes and Their Interactions with Two Adamantane-Derived Antivirals

Oana-Raluca Pop, Adina Căta and Ioana Maria Carmen Ienașcu

Chemistry, 2023, 5, 2376
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A New Set of Aromaticity Descriptors Based on the Electron Density Employing the Distributed Multipole Analysis (DMA)

Matheus Máximo-Canadas, Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira and Itamar Borges

ACS Omega, 2025, 10, 14157
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DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals

Elena O. Levina and Vladimir G. Tsirelson

J Comput Chem, 2023, 44, 1817
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Theoretical monitoring of aromaticity induction from noble gases to Borole structure

Ayda Atri, Morteza Rouhani and Zohreh Mirjafary

Sci Rep, 2025, 15
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Density functional theory studies on the oleic acid thermal oxidation into volatile compounds

Lin Xiao, Shang Wang, Yi Wang, Binchen Wang, Chaofan Ji, Xinping Lin, Huipeng Liang, Sufang Zhang, Xianbing Xu and Liang Dong

Food Chemistry: X, 2023, 19, 100737
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Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile Against Enoyl-ACP Reductase Receptor

Tabe N. Ntui, Emmanuella E. Oyo-Ita, John A. Agwupuye, Innocent Benjamin, Ishegbe J. Eko, Emmanuel I. Ubana, Kokolo M. Etiowo, Emereze C. Eluwa and Anna Imojara

Chemistry Africa, 2023, 6, 945
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New 2-amino-[1,3]thiazolo[3,2-b][1,2,4]triazol-7-ium hexabromotellurates: Experimental and computational structural studies

Oksana Fizer, Viera Dujnič, Vasyl Sidey, Vjacheslav Baumer, Mikhailo Slivka and Maksym Fizer

Journal of Molecular Structure, 2024, 1295, 136632
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A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity

Jacob Pedersen and Kurt V. Mikkelsen

J. Phys. Chem. A, 2023, 127, 122
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Tricyclic 1,4‐Diphosphinines: Local vs. Global Aromaticity

Tim Kalisch, Philipp C. Brehm and Rainer Streubel

ChemPhysChem, 2024, 25
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Synthesis and Structures of 5-(2,4-Dichlorophenyl)-1,3,4-Oxadiazole-2-Thione Alkyl Derivatives and Estimation of the Aromaticity of the Oxadiazole Ring

R. Ya. Okmanov, U. S. Makhmudov, A. A. Ziyaev, T. T. Toshmurodov, B. Tashkhodzhaev, A. G. Eshimbetov and Kh. U. Khodjaniyazov

J Struct Chem, 2024, 65, 2317
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A computational insight to an old concept: The Mills–Nixon effect

Saman Ravaghi, Morteza Rouhani and Marjan Jebeli Javan

Chemical Physics Letters, 2024, 854, 141558
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Aromaticity in the Electronic Ground and Lowest Triplet States of Molecules with Fused Thiophene Rings

Edward Cummings and Peter B. Karadakov

Chemistry A European J, 2024, 30
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Yet another series of correlations based on harmonic oscillator model of aromaticity (HOMA).

Alice Mischie, Maria Cristina Buta, Bogdan Frecuş, Ana Maria Toader and Fanica Cimpoesu

Computational and Theoretical Chemistry, 2025, 1250, 115290
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Mechanism of Formate Dehydrogenase Catalyzed CO2 Reduction with the Cation Radical of a 2,2′-Bipyridinium Salt Based on a Theoretical Approach

Akimitsu Miyaji and Yutaka Amao

Bulletin of the Chemical Society of Japan, 2022, 95, 1703
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