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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
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
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
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

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
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
Keywords: Electron and energy transfer, Endohedral fullerenes, Excited states, Fullerenes, Photovoltaic materials

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Arnaud Rives, Valérie Maraval, Remi Chauvin
Carbo ‐mer of Barrelene: A Rigid 3D‐Carbon‐Expanded Molecular Barrel
Chem. Eur. J., 2021, 27, 9286-9291
DOI: 10.1002/chem.202100670
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanocages, Predictive Chemistry

Anna Roglans, Anna Pla-Quintana, Miquel Solà
Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions
Chem. Rev., 2021, 121, 1894-1979
DOI: 10.1021/acs.chemrev.0c00062
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Weixuan Zeng, Ouissam El Bakouri, Dariusz Szczepanik, Hugo Bronstein, Henrik Ottosson
Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rationale for Singlet Fission Chromophore Design
Chem. Sci., 2021, 12, 6159-6171
DOI: 10.1039/D1SC00382H
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs, Frederic Cadet, Manfred T. Reetz
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, 2021, 22, 904-914
DOI: 10.1002/cbic.202000612
Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis