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Results: 1627

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
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
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

Sergio Fernández, Santiago Cañellas, Federico Franco, Josep M. Luis, Miquel À. Pericàs, Julio Lloret-Fillol
The Dual Effect of Coordinating −NH Groups and Light in the Electrochemical CO2 Reduction with Pyridylamino Co Complexes
ChemElectroChem, 2021, 8, 4456-4465
DOI: 10.1002/celc.202100859
Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

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

Yuto Sakaguchi, Arnau Call, Kosei Yamauchi, Ken Sakai
Catalysis of CO2 reduction by diazapyridinophane complexes of Fe, Co, and Ni: CO2 binding triggered by combined frontier MO associations involving a SOMO
Dalton Trans., 2021, 50, 15983-15995
DOI: 10.1039/D1DT01877A
Keywords: Catalysis, Density Functional Theory, Photocatalysis, Reaction mechanisms, Sustainable Catalysis

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