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Berichtigung: [Sn<sub>8</sub>]<sup>6−</sup>‐Bridged Mixed‐Valence Zn<sup>I</sup>/Zn<sup>II</sup> in {[K<sub>2</sub>ZnSn<sub>8</sub>(ZnMes)]<sub>2</sub>}<sup>4−</sup> Inverse Sandwich‐Type Cluster Supported by a Zn<sup>I</sup>−Zn<sup>I</sup> Bond
- Published in:
- Angewandte Chemie, 2021, v. 133, n. 35, p. 19064, doi. 10.1002/ange.202108772
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[Sn<sub>8</sub>]<sup>6−</sup>‐Bridged Mixed‐Valence Zn<sup>I</sup>/Zn<sup>II</sup> in {[K<sub>2</sub>ZnSn<sub>8</sub>(ZnMes)]<sub>2</sub>}<sup>4−</sup> Inverse Sandwich‐Type Cluster Supported by a Zn<sup>I</sup>−Zn<sup>I</sup> Bond
- Published in:
- Angewandte Chemie, 2021, v. 133, n. 18, p. 10078, doi. 10.1002/ange.202102578
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σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn<sub>6</sub>Ge<sub>16</sub>]<sup>4−</sup> and [Cd<sub>6</sub>Ge<sub>16</sub>]<sup>4−</sup>.
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- Angewandte Chemie, 2020, v. 132, n. 39, p. 17439, doi. 10.1002/ange.202008276
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[(Me<sub>3</sub>Si)Si]<sub>3</sub>EtGe<sub>9</sub>Pd(PPh<sub>3</sub>), a Pentafunctionalized Deltahedral Zintl Cluster: Synthesis, Structure, and Solution Dynamics.
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- Angewandte Chemie, 2016, v. 128, n. 30, p. 8772, doi. 10.1002/ange.201603374
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[As<sub>3</sub>M(As<sub>3</sub>Pb<sub>3</sub>)]<sup>3−</sup> (M = Nb, Ta): Ternary Heterometallic Clusters with Early Transition Metal Atoms and Aromatic [Pb<sub>3</sub>]<sup>2−</sup>.
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- Chinese Journal of Chemistry, 2021, v. 39, n. 7, p. 1953, doi. 10.1002/cjoc.202100161
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[(Me<sub>3</sub>Si)Si]<sub>3</sub>EtGe<sub>9</sub>Pd(PPh<sub>3</sub>), a Pentafunctionalized Deltahedral Zintl Cluster: Synthesis, Structure, and Solution Dynamics.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 30, p. 8630, doi. 10.1002/anie.201603374
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Inhibition of C. albicans Dimorphic Switch by Cobalt(II) Complexes with Ligands Derived from Pyrazoles and Dinitrobenzoate: Synthesis, Characterization and Biological Activity.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 13, p. 3237, doi. 10.3390/ijms20133237
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Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity.
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- BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-01037-7
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Intermolecular interaction energies and magnetic properties of spin‐isolated multinuclear Cu<sup>II</sup> complexes.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2020, v. 76, n. 2, p. 166, doi. 10.1107/S2052520620001225
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Symmetry collapse due to the presence of multiple local aromaticity in Ge<sub>24</sub><sup>4−</sup>.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-29626-5
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Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn2Sb5]3−.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-24706-4
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- Article
New global minimum conformers for the Pt19 and Pt20 clusters: low symmetric species featuring different active sites.
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- Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06099-5
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Shielding cone behavior in the spherical aromatic He@C<sub>60</sub><sup>6−</sup>: origin of the record for the most shielded encapsulated <sup>3</sup>He nucleus and comparison to He@C<sub>70</sub><sup>6−</sup>.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4211-4
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Planar ten-membered 10-π-electron aromatic (CH)<sub>5</sub>(XH)<sub>5</sub> {X = Ge, Sn} systems.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3797-2
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Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au<sub>11</sub>E]<sup>3−</sup> Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?
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- ChemPhysChem, 2017, v. 18, n. 1, p. 87, doi. 10.1002/cphc.201600906
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D<sub>6 h</sub>-Au<sub>42</sub> Isomer: A Golden Aromatic Toroid Involving Superatomic π-Orbitals that Follow the Hückel (4 n+2)π rule.
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- ChemPhysChem, 2016, v. 17, n. 20, p. 3204, doi. 10.1002/cphc.201600864
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Inside a Superatom: The M.
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- ChemPhysChem, 2010, v. 11, n. 3, p. 646, doi. 10.1002/cphc.200900714
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[Ge<sub>9</sub>{Si(SiMe<sub>3</sub>)<sub>3</sub>}<sub>3</sub>{SnPh<sub>3</sub>}]: A Tetrasubstituted and Neutral Deltahedral Nine-Atom Cluster.
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- Angewandte Chemie, 2012, v. 124, n. 34, p. 8709, doi. 10.1002/ange.201202906
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On the Aromaticity and <sup>13</sup>C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C<sub>6</sub>(CH<sub>3</sub>)<sub>6</sub>]<sup>2+</sup>: A {C<sub>5</sub>(CH<sub>3</sub>)<sub>5</sub>}<sup>−</sup>–{CCH<sub>3</sub>}<sup>3+</sup> Aggregate.
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- Chemistry (2624-8549), 2021, v. 3, n. 4, p. 1363, doi. 10.3390/chemistry3040097
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Intermediate Intercluster Bond Orders. Electronic Communication in Au<sub>38</sub>(SR)<sub>24</sub> Superatomic Molecules.
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- ChemPhysChem, 2024, v. 25, n. 18, p. 1, doi. 10.1002/cphc.202400183
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Aromaticity of ortho and meta 8‐Cycloparaphenylene and Their Dications: Induced Magnetic Field Analysis with Localized and Delocalized Orbitals in Strained Nanohoops.
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- ChemPhysChem, 2021, v. 22, n. 8, p. 741, doi. 10.1002/cphc.202100057
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In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host.
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- ChemPhysChem, 2020, v. 21, n. 17, p. 1989, doi. 10.1002/cphc.202000321
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Cover Feature: Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar‐Planar, Planar‐Spherical and Spherical‐Spherical Aromatics (ChemPhysChem 13/2020).
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- ChemPhysChem, 2020, v. 21, n. 13, p. 1342, doi. 10.1002/cphc.202000511
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Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar‐Planar, Planar‐Spherical and Spherical‐Spherical Aromatics.
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- ChemPhysChem, 2020, v. 21, n. 13, p. 1384, doi. 10.1002/cphc.202000322
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[Au<sub>12</sub>(SR)<sub>6</sub>]<sup>2−</sup>, As Smaller 8‐Electron Gold Nanocluster Retaining an SP<sup>3</sup>‐Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations.
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- ChemPhysChem, 2018, v. 19, n. 15, p. 1846, doi. 10.1002/cphc.201800088
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Helicenes as Molecular Tweezers in the Formation of Cation−π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations.
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- ChemPhysChem, 2018, v. 19, n. 18, p. 2321, doi. 10.1002/cphc.201800470
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Cover Feature: [Au<sub>12</sub>(SR)<sub>6</sub>]<sup>2−</sup>, As Smaller 8‐Electron Gold Nanocluster Retaining an SP<sup>3</sup>‐Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations (ChemPhysChem 15/2018)
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- ChemPhysChem, 2018, v. 19, n. 15, p. 1800, doi. 10.1002/cphc.201800642
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Influence of Ag<sup>+</sup> on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations.
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- ChemistryOpen, 2015, v. 4, n. 5, p. 651, doi. 10.1002/open.201500106
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Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main‐Group and Transition‐Metal Clusters from Bonding and Magnetic Analyses.
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- European Journal of Inorganic Chemistry, 2021, v. 2021, n. 41, p. 4239, doi. 10.1002/ejic.202100519
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- Article
Terminal and Internal Alkyne Complexes and Azide-Alkyne Cycloaddition Chemistry of Copper(I) Supported by a Fluorinated Bis(pyrazolyl)borate.
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- Molecules, 2022, v. 27, n. 1, p. 16, doi. 10.3390/molecules27010016
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Occurrence of Double Bond in π -Aromatic Rings: An Easy Way to Design Doubly Aromatic Carbon-Metal Structures.
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- Molecules, 2021, v. 26, n. 23, p. 7232, doi. 10.3390/molecules26237232
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Structural Evolution and Electronic Properties of Intermediate Sized Ti<sub>n</sub>(n=33--60) Clusters.
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- Advanced Theory & Simulations, 2021, v. 4, n. 12, p. 1, doi. 10.1002/adts.202100283
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Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B<sub>n</sub> Clusters by Diatomic Deposition: Temperature Controlled H<sub>2</sub> Release.
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- Advanced Theory & Simulations, 2021, v. 4, n. 7, p. 1, doi. 10.1002/adts.202100043
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Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26500
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On the <sup>13</sup>C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D<sub>6h</sub>/D<sub>2d</sub>‐C<sub>36</sub> fullerene.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26437
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Nature of C<sub>60</sub> and C<sub>70</sub> fullerene encapsulation in a porphyrin‐ and metalloporphyrin‐based cage: Insights from dispersion‐corrected density functional theory calculations.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 3, p. N.PAG, doi. 10.1002/qua.26080
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Role of donor‐acceptor functional groups in N<sub>3</sub>P<sub>3</sub> cyclic‐triphosphazene backbone. Unraveling bonding characteristics from natural orbitals within an extended transition state‐natural orbital for the chemical valence scheme
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26057
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- Article
Nature of mercury inclusion in intermediate 6‐valence electron [M@Au<sub>8</sub>Hg<sub>x</sub>(PPh<sub>3</sub>)<sub>8</sub>]<sup>n+</sup> (M = Au, Pd, Pt; x = 0‐2) protected gold superatoms: Insights from relativistic density functional theory calculations
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26068
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Stabilizing heteroatom‐centered 16‐vertex group 11 tetrahedral architectures: Bonding and structural considerations toward versatile endohedral species.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 24, p. N.PAG, doi. 10.1002/qua.26038
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Aromatic character of O<sub>h</sub>‐C<sub>24</sub>N<sub>24</sub>. A cavernous nitride fullerene bearing N<sub>4</sub>‐macrocycle motifs.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 13, p. N.PAG, doi. 10.1002/qua.25919
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- Article
Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18‐electron W@Au<sub>12</sub>Pt<sub>n</sub> (n = 0‐4) superatomic clusters from relativistic DFT calculations.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 6, p. N.PAG, doi. 10.1002/qua.25827
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- Article
On the cation–π capabilities of small all sp<sup>2</sup>‐carbon host structures. Evaluation of [6.8]<sub>3</sub>cyclacene from relativistic DFT calculations.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 4, p. N.PAG, doi. 10.1002/qua.25811
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- Article
Theoretical chemistry in Latin America.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25852
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Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25777
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Bonding and properties of superatoms. Analogs to atoms and molecules and related concepts from superatomic clusters.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25756
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- Article
Fulfilling the 2(N+1)<sup>2</sup> Hirsch rule in smaller hollow fullerenes. Evaluation of long‐range magnetic behavior and NMR patterns of C<sub>28</sub>, <sub>,</sub> C<sub>24</sub>N<sub>4,</sub> and C<sub>28</sub>H<sub>4</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25645
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- Article
The ability of Ex<sup>2</sup>Box<sup>4+</sup> to interact with guests containing π‐electron‐rich and π‐electron‐poor moieties.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25607
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A superatomic molecule under the spin‐orbit coupling: Insights from the electronic properties in the thiolate‐protected Au<sub>38</sub>(SR)<sub>24</sub> cluster.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 6, p. 1, doi. 10.1002/qua.25508
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Endohedral Plumbaspherenes of the Group 9 Metals: Synthesis, Structure and Properties of the [M@Pb<sub>12</sub>]<sup>3−</sup> (M=Co, Rh, Ir) Ions.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 26, p. 5824, doi. 10.1002/chem.201905451
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Expansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka‐Like Cluster [Sn@Cu<sub>12</sub>@Sn<sub>20</sub>]<sup>12−</sup>.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 10, p. 2263, doi. 10.1002/chem.201905088
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- Article