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Results: 1856

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

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: Link
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
OpenAccess: –
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
OpenAccess: Link
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
OpenAccess: Link
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
OpenAccess: –
Keywords: Catalysis, Density Functional Theory, Photocatalysis, Reaction mechanisms, Sustainable Catalysis

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, 50, 16214-16222
DOI: 10.1039/D1DT02034J
OpenAccess: –
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Photochemistry, Supramolecular chemistry