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Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, Miquel Solà
Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study
Chem. Eur. J., 2018, 24, 10653-10661
DOI: 10.1002/chem.201802298
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Dymytrii Listunov, Carine Duhayon, Albert Poater, Serge Mazères, Alix Saquet, Valérie Maraval, Remi Chauvin
Steric/π-Electronic Insulation of thecarbo -Benzene Ring: Dramatic Effects oftert -Butyl versus Phenyl Crowns on Geometric, Chromophoric, Redox, and Magnetic Properties
Chem. Eur. J., 2018, 24, 10699-10710
DOI: 10.1002/chem.201800835
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory, Fullerenes

Anton J. Stasyuk, Olga A. Stasyuk, Salvatore Filippone, Nazario Martín, Miquel Solà, Alexander A. Voityuk
Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids
Chem. Eur. J., 2018, 24, 13020-13025
DOI: 10.1002/chem.201802381
Keywords: Computational chemistry, Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes

Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company
Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds
Chem. Eur. J., 2018, 24, 5331-5340
DOI: 10.1002/chem.201704851
Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry

Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Iron-Catalyzed Chemoselective Reduction of α,β-Unsaturated Ketones
Chem. Eur. J., 2018, 24, 5770-5774
DOI: 10.1002/chem.201800995
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol
Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes
Chem. Sci., 2018, 9, 2609-2619
DOI: 10.1039/c7sc04328g
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable Catalysis

Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the SN 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851E
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Yulia P. Bogza, Alexey A. Rastrepin, Victoria V. Nider, Tatyana Yu Zheleznova, Anton J. Stasyuk, Aleksandra Kurowska, Katarzyna Laba, Evgeny B. Ulyankin, Wojciech Domagala, Alexander S. Fisyuk
Synthesis and optical properties of 2-functionally substituted 4,5-dihydrothieno[3,2-c]quinolines
Dyes and Pigments, 2018, 159, 419-428
DOI: 10.1016/j.dyepig.2018.06.031
Keywords: Catalysis, Density Functional Theory


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