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Results: 24

Pau Besalú-Sala, JosepM. Luis, Miquel Solà
Bingel‐Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerene M@C60 (M = Ø, Li+, Na+, K+, Mg+2, Ca+2, and Cl‐)
Chem. Eur. J., 2020, [], ASAP-
DOI: 10.1002/chem.202003208
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà
Probing the origin of adaptive aromaticity in 16‐valence‐electron metallapentalenes
Chem. Eur. J., 2020, [], ASAP-
DOI: 10.1002/chem.202001830
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization, Excited states

Anna Roglans, Anna Pla-Quintana, Miquel Solà
Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions
Chem. Rev., 2020, [], ASAP-
DOI: 10.1021/acs.chemrev.0c00062
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz
Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
ChemPhysChem, 2020, [], ASAP-
DOI: 10.1002/cphc.202000434
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

Olga A. Stasyuk, Anton J. Stasyuk, Alexander A. Voityuk, Miquel Solà
Covalent functionalization of single-walled carbon nanotubes by Bingel reaction for building charge-transfer complexes
J. Org. Chem., 2020, [], ASAP-
DOI: 10.1021/acs.joc.0c01384
Keywords: Computational chemistry, Cycloaddition, Excited states, Photovoltaic materials, Photochemistry

Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater
The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst
Catalysis Today, 2019, [], ASAP-
DOI: 10.1016/j.cattod.2019.12.005
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable Catalysis

Jordi Poater, Miquel Solà
Open-shell jellium aromaticity in metal clusters
Chem. Commun., 2019, 55, 5559-5562
DOI: 10.1039/C9CC02067E
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory

Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez, Miquel Solà, Jesus M. Ugalde, Eduard Matito
The Coulomb Hole of the Ne Atom
ChemistryOpen, 2019, 8, 411-417
DOI: 10.1002/open.201800235
Keywords: Ab initio theory, Computational chemistry, Method development

Miquel Solà, Frank DekProft, F. Matthias Bickelhaupt
Special Collection: Computational Chemistry
ChemistryOpen, 2019, 8, 814-816
DOI: 10.1002/open.201900197
Keywords: Computational chemistry

Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-García, DavidL. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis
J Comput Chem, 2019, [], 2248-2283
DOI: 10.1002/jcc.26003
Keywords: Chemical bonding, Computational chemistry, Method development

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