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2019

Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

Authors: Josene Toldo, Ouissam El Bakouri, Miquel Solà, Per‐Ola Norrby, Henrik Ottosson

ChemPlusChem, 2019, 84, 6, 712-721

DOI: 10.1002/cplu.201900066

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds

Authors: Sangeeta Yadav, Ouissam El Bakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson

Chemistry – An Asian Journal, 2019, 14, 10, 1870-1878

DOI: 10.1002/asia.201801821

Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry

Peculiar Photoinduced Electron Transfer in Porphyrin–Fullerene Akamptisomers

Authors: Antony J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemistry – A European Journal, 2019, 25, 10, 2577-2585

DOI: 10.1002/chem.201804999

Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Fullerenes

Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?

Authors: Dariusz W. Szczepanik, Miquel Solà

ChemistryOpen, 2019, 8, 2, 219-227

DOI: 10.1002/open.201900014

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups—The Importance of Topology

Authors: Gerard Pareras, Dariusz W. Szczepanik, Miquel Duran, Miquel Solà, Sílvia Simon

The Journal of Organic Chemistry, 2019, 84, 23, 15538-15548

DOI: 10.1021/acs.joc.9b02526

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

2018

Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

Authors: Ouissam El Bakouri, Verònica Postils, Marc Garcia‐Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà

Chemistry – A European Journal, 2018, 24, 39, 9853-9859

DOI: 10.1002/chem.201800878

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Authors: Jordi Poater, Miquel Duran, Miquel Solà

Frontiers in Chemistry, 2018, 6

DOI: 10.3389/fchem.2018.00561

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

The electronic structure and stability of germanium tubes Ge30H12and Ge33H12

Authors: Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho Nguyen

Physical Chemistry Chemical Physics, 2018, 20, 36, 23467-23479

DOI: 10.1039/c8cp03737j

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages

Aromaticity of acenes: the model of migrating π-circuits

Authors: Dariusz W. Szczepanik, Miquel Solà, Tadeusz M. Krygowski, Halina Szatylowicz, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch

Physical Chemistry Chemical Physics, 2018, 20, 19, 13430-13436

DOI: 10.1039/c8cp01108g

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

2017

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

Authors: Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatylowicz, Miquel Solà

Physical Chemistry Chemical Physics, 2017, 19, 42, 28970-28981

DOI: 10.1039/c7cp06114e

Keywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization

2016

Separation of dynamic and nondynamic correlation

Authors: Eloy Ramos-Cordoba, Pedro Salvador, Eduard Matito

Physical Chemistry Chemical Physics, 2016, 18, 34, 24015-24023

DOI: 10.1039/c6cp03072f

Keywords: Ab initio theory, Chemical bonding, Electron delocalization, Method development

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