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Results: 5

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, 561
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, 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.7b12066
Keywords: 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/C7CP07965F
Keywords: 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/C8CP01108G
Keywords: 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/c8cp03737j
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages