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Publications
Results: 72
Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia 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.7b12066Keywords: Aromaticity, Chemical bonding, Density Functional Theory
Ouissam El Bakouri, Marc Garcia-Borràs, Rosa M. Girón, Salvatore Filippone, Nazario Martín, 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/C7CP07965FKeywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Spin states
Dariusz W. Szczepanik, Miquel Solà, Tadeusz M. Krygowski, Halina Szatyłowicz, 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/C8CP01108GKeywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization
Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho 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/c8cp03737jKeywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages
Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties
Phys. Chem. Chem. Phys., 2018, 20, 7676-7685
DOI: 10.1039/C7CP07656HKeywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity
Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, 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.2017.07.044Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes
Miquel Torrent-Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis
Relevance of the DFT method to study expanded porphyrins with different topologies
J. Comput. Chem., 2017, 38, 2819-2828
DOI: 10.1002/jcc.25074Keywords: Aromaticity, Computational chemistry, Density Functional Theory
Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties
Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatyłowicz, Miquel Solà
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
Phys. Chem. Chem. Phys., 2017, 19, 28970-28981
DOI: 10.1039/C7CP06114EKeywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization
Miquel Solà
Forty years of Clar’s aromatic π-sextet rule
Front. Chem., 2013, 1, ASAP-
DOI: 10.3389/fchem.2013.00022Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization