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Results: 819

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

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, [], ASAP-
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, [], ASAP-
DOI: 10.1002/chem.202100840
Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms

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
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

Olga A. Stasyuk, Antony J. Stasyuk, Miquel Solà, Alexander A. Voityuk
How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes
ChemPhysChem, 2021, 22, 1178-1186
DOI: 10.1002/cphc.202100285
Keywords: Electron and energy transfer, Excited states, Fullerenes, Nanocages, Photovoltaic materials

Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański
Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes
ChemPhysChem, 2021, [], ASAP-
DOI: 10.1002/cphc.202100741
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander Voityuk
Photoinduced electron transfer in non-covalent complexes of C60 and phosphangulene oxide derivatives
Dalton Trans., 2021, [], ASAP-
DOI: 10.1039/D1DT02034J
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Photochemistry, Supramolecular chemistry

Sergei F. Vyboishchikov, Alexander A. Voityuk
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents
J Comput Chem, 2021, 42, 1184-1194
DOI: 10.1002/jcc.26531
Keywords: Method development

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