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Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, MartinJ. Weissenborn
Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations
Catal. Sci. Technol., 2021, 11, 6058-6064
DOI: 10.1039/d0cy02457k
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Enzyme design

Vatcharaporn Aomchad, Silvano Del Gobbo, Prapussorn Yingcharoen, Albert Poater, Valerio D’Elia
Exploring the potential of group III salen complexes for the conversion of CO2 under ambient conditions
Catalysis Today, 2021, 375, 324-334
DOI: 10.1016/j.cattod.2020.01.021
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Oscar González-Belman, Artur Brotons-Rufes, Michele Tomasini, Laura Falivene, Lucia Caporaso, Jose Jiménez-Halla, Albert Poater
Towards Dual-Metal Catalyzed Hydroalkoxylation of Alkynes
Catalysts, 2021, 11, 704
DOI: 10.3390/catal11060704
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Sílvia Escayola, Albert Poater, Alvaro Muñoz-Castro, Miquel Solà
An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene
Chem. Commun., 2021, 57, 3087-3090
DOI: 10.1039/D1CC00593F
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Supramolecular chemistry

Ricard López-Coll, Rubén Álvarez-Yebra, Ferran Feixas, Agustí Lledó
Comprehensive Characterization of the Self‐folding Cavitand  Dynamics
Chem. Eur. J., 2021, 27, 10099-10106
DOI: 10.1002/chem.202100563
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Massimo C. D’Alterio, Èric Casals-Cruañas, Nikolaos V. Tzouras, Giovanni Talarico, Steven P. Nolan, Albert Poater
Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction
Chem. Eur. J., 2021, 27, 13481-13493
DOI: 10.1002/chem.202101880
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

JuanPablo Martínez, Miquel Solà, Albert Poater
Predictive catalysis in olefin metathesis with Ru‐based catalysts with annulated C60 fullerenes in the N‐heterocyclic carbenes
Chem. Eur. J., 2021, 27, 18074-18083
DOI: 10.1002/chem.202100840
OpenAccess: –
Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms

Manuel Garcia Basallote, Carmen E. Castillo, Ilaria Gamba, Laia Vicens, Martin Clémancey, Jean-Marc Latour, Miquel Costas
Spin state tunes oxygen atom transfer towards FeIVO formation in FeII complexes
Chem. Eur. J., 2021, 27, 4946-4954
DOI: 10.1002/chem.202004921
OpenAccess: –
Keywords: Spin states

Dandan Chen, DariuszW. Szczepanik, Jun Zhu, Alvaro Muñoz-Castro, Miquel Solà
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π‐Aromatic Circuits
Chem. Eur. J., 2021, 27, 802-808
DOI: 10.1002/chem.202004322
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Fullerenes

Olga A. Stasyuk, Antony J. Stasyuk, Miquel Solà, Alexander A. Voityuk
[10]CPP‐based inclusion complexes of charged fulleropyrrolidines. Effect of the charge location on the photoinduced electron transfer
Chem. Eur. J., 2021, 27, 8737-8744
DOI: 10.1002/chem.202005516
OpenAccess: –
Keywords: Electron and energy transfer, Endohedral fullerenes, Excited states, Fullerenes, Photovoltaic materials