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Results: 72

Josep Albero, Alfonso Vidal, Annapaola Migani, Patricia Concepción, Lluís Blancafort, Hermenegildo García
Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions
ACS Sustainable Chem. Eng., 2019, 7, 838-846
DOI: 10.1021/acssuschemeng.8b04462
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms

Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide
Angew. Chem. Int. Ed., 2019, 58, 4012-4016
DOI: 10.1002/anie.201812758
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

Sangeeta Yadav, Ouissam ElkBakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson
Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds
Chem. Asian J., 2019, 14, 1870-1878
DOI: 10.1002/asia.201801821
Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry

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

Antony J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers
Chem. Eur. J., 2019, 25, 2577-2585
DOI: 10.1002/chem.201804999
Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Fullerenes

Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
ChemistryOpen, 2019, 8, 219-227
DOI: 10.1002/open.201900014
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

Josene Toldo, Ouissam ElkBakouri, Miquel Solà, Per-Ola Norrby, Henrik Ottosson
Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?
ChemPlusChem, 2019, 84, 712-721
DOI: 10.1002/cplu.201900066
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch
Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2 O2
Inorg. Chem., 2019, [], ASAP-
DOI: 10.1021/acs.inorgchem.9b00901
Keywords: Catalysis, Density Functional Theory, Oxidation, Reaction mechanisms, Spectroscopy

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

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

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