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Results: 8

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, ASAP-
DOI: 10.3389/fchem.2018.00561
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà and Silvia Simon
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
J. Phys. Chem. A, 2018, 122, 2279–2287
DOI: 10.1021/acs.jpca.7b12066
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Ouissam El Bakouri, Marc Garcia-Borràs, Rosa M. Girón, Salvatore Filippone, Nazario Martín and Miquel Solà
On the regioselectivity of the Diels–Alder cycloaddition to C₆₀ in high spin states
Phys. Chem. Chem. Phys., 2018, 20, 11577-11585
DOI: 10.1039/C7CP07965F
Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Photochemistry

Dariusz W. Szczepanik, Miquel Solà, Tadeusz M. Krygowski, Halina Szatylowicz, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch
Aromaticity of acenes: the model of migrating π-circuits
Phys. Chem. Chem. Phys., 2018, 20, 13430-13436
DOI: 10.1039/C8CP01108G
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

LongVan Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, MohammadJafar Momeni, MinhTho Nguyen
The electronic structure and stability of germanium tubes Ge₃₀ H₁₂ and Ge₃₃ H₁₂
Phys. Chem. Chem. Phys., 2018, 20, 23467-23479
DOI: 10.1039/c8cp03737j
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages

Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2018, [], e1404-
DOI: 10.1002/wcms.1404
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Marc Garcia-Borràs, Josep M. Luis, Miquel Solà and Sílvia Osuna
The key role of aromaticity in the structure and reactivity of C₆₀ and endohedral metallofullerenes
Inorg. Chim. Acta, 2017, 468, 38-48
DOI: 10.1016/j.ica.2017.07.044
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatylowicze and Miquel Solà
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
Phys. Chem. Chem. Phys., 2017, 19, 28970-28981
DOI: 10.1039/C7CP06114E
Keywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization