The Induced Magnetic Field in Cyclic Molecules

Accurate and simple analytic representation of the electron-gas correlation energy

Perdew, J. P., & Wang, Y. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.45.13244 · Cited by 25,265

Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe

Schleyer, P. V. R., Maerker, C., Dransfeld, A., Jiao, H., & van Eikema Hommes, N. J. R. (1996) · Journal of the American Chemical Society · doi:10.1021/ja960582d · Cited by 6,210

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Godbout, N., Salahub, D. R., Andzelm, J., & Wimmer, E. (1992) · Canadian Journal of Chemistry · doi:10.1139/v92-079 · Cited by 2,976

An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties

Schleyer, P. V. R., Jiao, H., Hommes, N. J. R. V. E., Malkin, V. G., & Malkina, O. L. (1997) · Journal of the American Chemical Society · doi:10.1021/ja9719135 · Cited by 978

Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity

Schleyer, P. V. R., Manoharan, M., Wang, Z., Kiran, B., Jiao, H., Puchta, R., & Hommes, N. J. R. V. E. (2001) · Organic Letters · doi:10.1021/ol016217v · Cited by 978

What is aromaticity?

Schleyer, P. V. R., & Jiao, H. (1996) · Pure and Applied Chemistry · doi:10.1351/pac199668020209 · Cited by 969

Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities

Kutzelnigg, W. (1980) · Israel Journal of Chemistry · doi:10.1002/ijch.198000020 · Cited by 689

The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities

Kutzelnigg, W., Fleischer, U., & Schindler, M. (1990) · NMR · doi:10.1007/978-3-642-75932-1_3 · Cited by 616

Aromaticity and antiaromaticity: electronic and structural aspects

(1994) · Choice Reviews Online · doi:10.5860/choice.32-2145 · Cited by 606

Proton Magnetic Resonance of Hydrocarbons

Pople, J. A. (1956) · The Journal of Chemical Physics · doi:10.1063/1.1742701 · Cited by 542

On the Aromaticity and 13C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6(CH3)6]2+: A {C5(CH3)5}−–{CCH3}3+ Aggregate

MacLeod‐Carey, D., & Muñoz‐Castro, A. (2021) · Chemistry · doi:10.3390/chemistry3040097 · Cited by 1

Frozen-Density Embedding

Jacob, C. R. (2004) · Digital Academic REpository of VU University Amsterdam (Vrije Universiteit Amsterdam) · Cited by 1

Organische Chemie 2004

Würthner, F., & Tschierske, C. (2005) · Nachrichten aus der Chemie · doi:10.1002/nadc.20050530311 · Cited by 1

Theoretical Studies of Metallabenzenes: From Bonding Situation to Reactivity

Fernández, I., & Frenking, G. (2017) · Wiley eBooks · doi:10.1002/9781119068075.ch7 · Cited by 1

Delocalization Effects in Pristine and Oxidized Graphene Substrates

Zubarev, D. Y., You, X., Frenklach, M., & Lester, W. A. (2011) · Progress in theoretical chemistry and physics · doi:10.1007/978-94-007-2076-3_29

On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/ D2d‐C36 fullerene

Guajardo‐Maturana, R., Rodríguez‐Kessler, P. L., MacLeod‐Carey, D., & Muñoz‐Castro, A. (2020) · International Journal of Quantum Chemistry · doi:10.1002/qua.26437

Semi-Quantitative Calculations of Nucleus-Independent Chemical Shift (NICS) Using a One-Dimensional Ring Model

Hada, M. (2021) · Journal of Computer Chemistry Japan · doi:10.2477/jccj.2020-0022

Estudo teórico da aromaticidade dos compostos heterocíclicos pirrol, furano e tiofeno no Ensino Médio

Paiva, J. G. C., Beno, J. K. C., Mendes, P. R. L., et al. (2021) · Revista Pesquisa e Inovação na Escola · doi:10.29327/246673.1.1-2

[Sn 8 ] 6− ‐Bridged Mixed‐Valence Zn I /Zn II in {[K 2 ZnSn 8 (ZnMes)] 2 } 4− Inverse Sandwich‐Type Cluster Supported by a Zn I −Zn I Bond

Xu, H., Tkachenko, N. V., Muñoz‐Castro, A., Boldyrev, A. I., & Sun, Z. (2021) · Angewandte Chemie · doi:10.1002/ange.202102578

Planar Tetracoordinate Fluorine AtomsPreprint

Castillo-Toraya, G., Orozco‐Ic, M., Dzib, E., et al. (2020) · ChemRxiv · doi:10.26434/chemrxiv.13490199

Notizen

Braunschweig, H., Holthausen, M. C., John, U., Schroeder, S. L. M., Spatz, J. P., Terfort, A., Eichler, J., Hammar, F., & Croß, M. (2004) · Nachrichten aus der Chemie · doi:10.1002/nadc.20040521205

Aromaticity in P 8 allotropes and (CH) 8 analogues: significance of their 40 valence electrons?

Attia, A. A. A., Muñoz‐Castro, A., Lupan, A., & King, R. B. (2023) · Physical Chemistry Chemical Physics · doi:10.1039/d3cp00147d

Assessing the electronic properties of bimetallic complexes with N-M-N-M cycle (M = Ag, Au and Cu)

Zárate, X., Treto‐Suárez, M. A., Hidalgo‐Rosa, Y., et al. (2024) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2024.114681

C84Cl30, A non-classical fullerene chloride featuring local aromatic motifs. Evaluation of 13C NMR and aromatic patterns from DFT calculations

Muñoz‐Castro, A. (2024) · Chemical Physics Letters · doi:10.1016/j.cplett.2024.141693

Photoproduction of Loop Currents in Coronene Isomers Without Any Applied Magnetic Field

Ohara, J., & Yamamoto, S. (2024) · Solids · doi:10.3390/solids5040043

A Brief Overview of the Chiral Agents

Brzezicki, A., & Garbacz, P. (2024) · Royal Society of Chemistry eBooks · doi:10.1039/bk9781839169588-00094

How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons

Davidson, Y., Philipp, A., Chakraborty, S., Bronstein, A. M., & Gershoni‐Poranne, R. (2025) · The Journal of Chemical Physics · doi:10.1063/5.0257558

From cationic to anionic Cu7 and Ag7 cluster. Variation of aromatic behavior in intermediate superatomic species

Rodríguez‐Kessler, P. L., & Muñoz‐Castro, A. (2025) · Chemical Physics Letters · doi:10.1016/j.cplett.2025.142316

Cadmium mediated aggregation of spherical-planar and spherical-spherical aromatic lead-based clusters towards extended cluster materials

Rodríguez‐Kessler, P. L., & Muñoz‐Castro, A. (2025) · Chemical Physics Letters · doi:10.1016/j.cplett.2025.142394

Impact on increasing the bent angle in nickel dibenzoporphyrin(2.1.2.1) bows. Evaluation of structural and molecular features from computations

Paco-Chipana, M., & Muñoz‐Castro, A. (2025) · RSC Advances · doi:10.1039/d5ra07496g

Cyclo[48]carbon—Evaluation of Its Inherent Magnetic Behavior and Anisotropy from DFT Calculations

Rodríguez‐Kessler, P. L., & Muñoz‐Castro, A. (2025) · Chemistry · doi:10.3390/chemistry7060192

Through-space magnetic response of noble gases

Muñoz‐Castro, A. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp03897a

Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs

Rodríguez‐Kessler, P. L., & Muñoz-Castro, A. R. (2025) · Advanced Theory and Simulations · doi:10.1002/adts.202501293

The simplest planar tetracoordinate carbon: CLi3H+

Dari, C., Na, G.-R., Cui, L.-J., Martínez-Villarino, F., Merino, G., & Cui, Z. (2026) · The Journal of Chemical Physics · doi:10.1063/5.0305601

Relation Among Localization, Delocalization and Physicochemical Properties. From Electron Density Databases to Magnetic Properties

Arias‐Olivares, D. (2019) · theses.fr (ABES) · doi:10.70675/d068c6b1zb419z41f8za880z22d405823bd4

Nouveaux semiconducteurs organiques pour des applications optoélectroniques

Jousselin‐Oba, T. (2020) · doi:10.70675/a07a6fdfz3421z4721zb2dbz54adc8df386a

Theoretical evidence of σ-aromaticity in triangular MC2 ring

Parashar, A., Kaushik, R., Suthar, S., & Mondal, K. C. (2026) · Inorganica Chimica Acta · doi:10.1016/j.ica.2026.123270

Zr2B18. on the quest for medium-sized bare boron clusters as extension to the inverse sandwich B9 cluster

Rodríguez‐Kessler, P. L., & Muñoz‐Castro, A. (2026) · Journal of Nanoparticle Research · doi:10.1007/s11051-026-06674-2

Evaluation of spherical aromatic features in M@Si15 Superatoms, as stable binary building-blocks for hybrid materials

Rodríguez‐Kessler, P. L., & Muñoz‐Castro, A. (2026) · Computational Materials Science · doi:10.1016/j.commatsci.2026.114882

BenzDB, an Exhaustive Database of Benzenoids up to Nine 6-Membered Rings

Varet, A., Terrioux, C., Prcovic, N., et al. (2026) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.6c01744

Single‐Atom Control of Aromaticity and Excited‐State Dynamics in Endohedral Zirconium–Antimony Zintl Clusters

Zhang, Y., Deng, Z., Tian, W., Sun, H., Sun, K., Muñoz‐Castro, A., Sun, Z., & Chen, T. (2026) · Angewandte Chemie · doi:10.1002/ange.6088506

Single‐Atom Control of Aromaticity and Excited‐State Dynamics in Endohedral Zirconium–Antimony Zintl Clusters

Zhang, Y., Deng, Z., Tian, W., Sun, H., Sun, K., Muñoz‐Castro, A., Sun, Z., & Chen, T. (2026) · Angewandte Chemie International Edition · doi:10.1002/anie.6088506

Molecular Aromaticity from a Magnetic Perspective

Sundholm, D., & Wang, Q. (2026) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6c02131 · Cited by 1

Interplay between aromaticity and solvation in C5-halogenated cytosine tautomers (F, Cl, Br, and I) in the gas and aqueous phases

Costa, A., Costa, E. R., & Júnior, J. D. J. G. V. (2026) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2026.116051

Methane Activation by B 5 + Toward a CB 5 H 2 + Isomer Containing a Planar Tetracoordinate Carbon Atom

Zhang, Q.-W., Chen, Q., Murillo, F., Ortíz‐Chi, F., Yuan, R., Martínez-Villarino, F., Gómez‐Heredia, A., Niu, H., Wei, R., Chen, J.-J., et al. (2026) · Angewandte Chemie International Edition · doi:10.1002/anie.3185665

Methane Activation by B 5 + Toward a CB 5 H 2 + Isomer Containing a Planar Tetracoordinate Carbon Atom

Zhang, Q.-W., Chen, Q., Murillo, F., Ortíz‐Chi, F., Yuan, R., Martínez-Villarino, F., Gómez‐Heredia, A., Niu, H., Wei, R., Chen, J.-J., et al. (2026) · Angewandte Chemie · doi:10.1002/ange.3185665

V@Ag14+. Retaining an endohedral icosahedron motif in medium-sized silver superatoms featuring spherical aromaticity

Rodríguez-Kessler, P. L., & Muñoz-Castro, A. (2026) · Polyhedron · doi:10.1016/j.poly.2026.118442

Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

Osuna, S., Poater, J., Bofill, J. M., Alemany, P., & Solà, M. (2006) · Chemical Physics Letters · doi:10.1016/j.cplett.2006.06.109 · Cited by 37

σ Aromaticity Dominates in the Unsaturated Three‐Membered Ring of Cyclopropametallapentalenes from Groups 7–9: A DFT Study

Hao, Y., Wu, J., & Zhu, J. (2015) · Chemistry - A European Journal · doi:10.1002/chem.201502390 · Cited by 41

Adaptive σ‐Aromaticity in an Unsaturated Three‐Membered Ring

Huang, Y., Dai, C., & Zhu, J. (2020) · Chemistry - An Asian Journal · doi:10.1002/asia.202000900 · Cited by 23

A universal scale of aromaticity for π‐organic compounds

Alonso, M., & Herradón, B. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21377 · Cited by 55

σ‐Aromaticity in an Unsaturated Ring: Osmapentalene Derivatives Containing a Metallacyclopropene Unit

Zhu, C., Zhou, X., Xing, H., An, K., Zhu, J., & Xia, H. (2015) · Angewandte Chemie · doi:10.1002/ange.201411220 · Cited by 44