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2018

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

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties

Authors: Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics, 2018, 20, 11, 7676-7685

DOI: 10.1039/c7cp07656h

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

2017

Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties

Authors: Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis

The Journal of Physical Chemistry C, 2017, 121, 35, 19348-19357

DOI: 10.1021/acs.jpcc.7b05900

Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Relevance of the DFT method to study expanded porphyrins with different topologies

Authors: Miquel Torrent‐Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis

Journal of Computational Chemistry, 2017, 38, 32, 2819-2828

DOI: 10.1002/jcc.25074

Keywords: Aromaticity, Computational chemistry, Density Functional Theory

The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

Authors: Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna

Inorganica Chimica Acta, 2017, 468, 38-48

DOI: 10.1016/j.ica.2017.07.044

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

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

2007

Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles

Authors: Miquel Torrent‐Sucarrat, Paul Geerlings, Josep M. Luis

ChemPhysChem, 2007, 8, 7, 1065-1070

DOI: 10.1002/cphc.200700011

Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory

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