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Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart and 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: 110.1021/acscatal.7b03559
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

Diego Vidal, Miquel Costas, and Agustí Lledó
A Deep Cavitand Receptor Functionalized with Fe(II) and Mn(II) Aminopyridine Complexes for Bioinspired Oxidation Catalysis
ACS Catal., 2018, 8, 3667–3672
DOI: 10.1021/acscatal.7b04426
Keywords: Catalysis, Confined space, High-valent metal complexes, Oxidation, Supramolecular chemistry

Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M.Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Verònica Postils, Carlos Delgado-Alonso, JosepM Luis, Pedro Salvador
An objective alternative to IUPAC’s approach to assign oxidation states
Angew. Chem. , 2018, [], ASAP-
DOI: 10.1002/ange.201802745
Keywords: Computational chemistry, Density Functional Theory, Method development, Real-space analysis, Spectroscopy

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin
Carbo -biphenyls andCarbo -terphenyls: Oligo(phenylene ethynylene) RingCarbo -mers
Angew. Chem. Int. Ed., 2018, 57, 5640-5644
DOI: 10.1002/anie.201713411
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, DavidJ. Nelson
Insights into mechanism and selectivity in ruthenium(ii )-catalysedortho -arylation reactions directed by Lewis basic groups
Catal. Sci. Technol., 2018, 8, 3174-3182
DOI: 10.1039/c8cy00592c
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater
Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization
Catalysts, 2018, 8, 224-
DOI: 10.3390/catal8060224
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms

Octavio González-del Moral, Arnau Call, Federico Franco, Alicia Moya, Josep Antonio Nieto-Rodríguez, María Frias, Jose L. G. Fierro, Miquel Costas, Julio Lloret-Fillol, José Alemán and Rubén Mas-Ballesté
Bioinspired Electro-Organocatalytic Material Efficient for Hydrogen Production
Chem. Eur. J., 2018, 24, 3305
DOI: 10.1002/chem.201705655
Keywords: Sustainable Catalysis

Cédric Colomban, Carles Fuertes-Espinosa, Sébastien Goeb, Marc Sallé, Miquel Costas, Lluís Blancafort and Xavi Ribas
Self-assembled Cofacial Zinc Porphyrin Supramolecular Nanocapsules as tuneable 1O2 Photosensitizers
Chem. Eur. J., 2018, 24, 4371
DOI: 10.1002/chem.201705531
Keywords: Fullerenes, Nanocages, Photochemistry, Supramolecular chemistry

Diego Vidal, Giorgio Olivo and Miquel Costas
Controlling selectivity in aliphatic C-H oxidation via supramolecular recognition
Chem. Eur. J., 2018, 24, 5042-5054
DOI: 10.1002/chem.201704852
Keywords: Oxidation, Supramolecular chemistry