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Results: 57

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626j
Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Verònica Postils, Carlos Delgado-Alonso, Josep M. Luis, Pedro Salvador
An Objective Alternative to IUPAC’s Approach to Assign Oxidation States
Angew. Chem. Int. Ed., 2018, 57, 10525-10529
DOI: 10.1002/anie.201802745
Keywords: Chemical bonding, Method development, Organometallics, Real-space analysis

Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater
Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization
Catalysts, 2018, 8, 224-
DOI: 10.3390/catal8060224
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater
Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity
Journal of Colloid and Interface Science, 2018, 531, 421-432
DOI: 10.1016/j.jcis.2018.07.039
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

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

Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764g
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

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/C7CP07656H
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0
Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages


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