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Results: 29

Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà
Probing the origin of adaptive aromaticity in 16‐valence‐electron metallapentalenes
Chem. Eur. J., 2020, 26, 12964-12971
DOI: 10.1002/chem.202001830
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization, Excited states

Pau Besalú-Sala, Josep M. 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, 26, 14481-14487
DOI: 10.1002/chem.202003208
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

Aya Saidi, ManojaK. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean-Marie Basset
Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts
ChemCatChem, 2020, 12, 6067-6075
DOI: 10.1002/cctc.202000897
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, 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, 21, 2112-2126
DOI: 10.1002/cphc.202000434
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

Miguel Ramos, Jordi Poater, Nery Villegas-Escobar, Martí Gimferrer, Alejandro Toro-Labbé, Luigi Cavallo, Albert Poater
Phenoxylation of Alkynes Through Mono- and Dual-Activation using Group 11 (Cu, Ag, Au) Catalysts
Eur. J. Inorg. Chem., 2020, 2020 11-12, 1123-1134
DOI: 10.1002/ejic.201901220
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Albert Poater, Massimo Christian D’Alterio, Giovanni Talarico, Remi Chauvin
Arene vs. Alkene Substrates in Ru-Catalyzed Olefin Metathesis: a DFT Investigation
Eur. J. Org. Chem., 2020, 2020, 4743-4749
DOI: 10.1002/ejoc.202000725
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Coordinative chain transfer polymerization of 1-decene in the presence of a Ti-based diamine bis(phenolate) catalyst: a sustainable approach to produce low viscosity PAOs
Green Chem., 2020, 22, 4617-4626
DOI: 10.1039/D0GC00439A
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Sergio Fernández, Federico Franco, Carla Casadevall, Vlad Martin-Diaconescu, Josep M. Luis, Julio Lloret-Fillol
A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes
J. Am. Chem. Soc., 2020, 142, 120-133
DOI: 10.1021/jacs.9b06633
Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

Anton L. Shatsauskas, Tatyana E. Mamonova, Anton J. Stasyuk, Sergey A. Chernenko, Pavel A. Slepukhin, Anastasia S. Kostyuchenko, Alexander S. Fisyuk
Rearrangement of 7-Aryloxazolo[5,4-b ]pyridines to Benzo[c ][1,7]naphthyridine-4(3H )-ones and Thieno[3,2-c ][1,7]naphthyridine-6(7H )-ones
J. Org. Chem., 2020, 85, 10072-10082
DOI: 10.1021/acs.joc.0c01299
Keywords: Computational chemistry


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