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Results: 4

Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, and Xavi Ribas
Complete dynamic reconstruction of C₆₀, C₇₀ and (C₅₉N)₂ encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591
Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas
Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites
J. Am. Chem. Soc., 2019, 141, 323-333
DOI: 10.1021/jacs.8b10211
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Oxidation

Margarida Borrell, Erik Andris, Rafael Navrátil, Jana Roithová, Miquel Costas
Characterized cis-FeV(O)(OH) intermediate mimics enzymatic oxidations in the gas phase
Nat. Commun., 2019, 10, 901
DOI: 10.1038/s41467-019-08668-2
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company
Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds
Chem. Eur. J., 2018, 24, 5331-5340
DOI: 10.1002/chem.201704851
Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry