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Results: 1439

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626j
Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced electron transfer and unusual environmental effects in fullerene–Zn-porphyrin–BODIPY triads
Phys. Chem. Chem. Phys., 2019, [], ASAP-
DOI: 10.1039/C9CP04104D
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Laia Vicens, Miquel Costas
Frontiers of Green Catalytic Selective Oxidations. Green Chemistry and Sustainable Technology
Springer, 2019, [], 161-197
DOI: 10.1007/978-981-32-9751-7_7

Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Supramolecular Fullerene Sponges As Catalytic Masks for Regioselective Functionalization of C 60
SSRN Journal, 2019, [], ASAP-
DOI: 10.2139/ssrn.3430708
Keywords: Catalysis, Fullerenes, Nanocages, Supramolecular chemistry

Miguel Claros, Alicia Casitas, Julio Lloret-Fillol
Visible-Light Reductive Cyclization of Nonactivated Alkyl Chlorides
Synlett, 2019, 30, 1496-1507
DOI: 10.1055/s-0037-1611878
Keywords: Catalysis, Photocatalysis, Photochemistry

Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2019, 9, e1404
DOI: 10.1002/wcms.1404
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Michela Milan, Michela Salamone, Miquel Costas, Massimo Bietti
The Quest for Selectivity in Hydrogen Atom Transfer Based Aliphatic C–H Bond Oxygenation
Acc. Chem. Res., 2018, 51, 1984-1995
DOI: 10.1021/acs.accounts.8b00231
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Civan Avci, Amirali Yazdi, Màrius Tarrés, Elise Bernoud, Neus G. Bastús, Victor Puntes, Inhar Imaz, Xavi Ribas, Daniel Maspoch
Sequential Deconstruction–Reconstruction of Metal–Organic Frameworks: An Alternative Strategy for Synthesizing (Multi)-Layered ZIF Composites
ACS Appl. Mater. Interfaces, 2018, 10, 23952-23960
DOI: 10.1021/acsami.8b05098
Keywords: Confined space, Supramolecular chemistry

Lorena Capdevila, Erik Andris, Anamarija Briš, Màrius Tarrés, Steven Roldán-Gómez, Jana Roithová, Xavi Ribas
Silver(I)-Catalyzed C-X, C-C, C-N, and C-O Cross-Couplings Using Aminoquinoline Directing Group via Elusive Aryl-Ag(III) Species
ACS Catal., 2018, 8, 10430-10436
DOI: 10.1021/acscatal.8b03257
Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Spectroscopy

Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni
Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism
ACS Catal., 2018, 8, 2944-2958
DOI: 10.1021/acscatal.7b03559
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

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