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Results: 66

Walid Al Maksoud, Aya Saidi, ManojaK. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset
Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO₂ to cyclic carbonates
Chem. Commun., 2020, 56, 3528-3531
DOI: 10.1039/C9CC07383C
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Abdul Rajjak Shaikh, Muhammad Ashraf, Turki AlMayef, Mohit Chawla, Albert Poater, Luigi Cavallo
Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
Chemical Physics Letters, 2020, 745, 137239-
DOI: 10.1016/j.cplett.2020.137239
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis

Valeria Dantignana, Anna Company, Miquel Costas
Catalytic Oxidation of Primary C–H Bonds in Alkanes with Bioinspired Catalysts
Chimia (AARAU), 2020, 74, 470-477
DOI: 10.2533/chimia.2020.470
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater
Understanding the performance of a bisphosphonate Ru water oxidation catalyst
Dalton Trans., 2020, 49, 14052-14060
DOI: 10.1039/d0dt02253e
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis
Mechanistic Insights into theortho -Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex
Inorg. Chem., 2020, 59, 17018–17027
DOI: 10.1021/acs.inorgchem.0c02246
Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Miquel Solà, Albert Poater
Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts
Inorg. Chem., 2020, 59, 9374-9383
DOI: 10.1021/acs.inorgchem.0c01252
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, 60, 1004-1018
DOI: 10.1002/ijch.201900161
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable Catalysis

Marco Cianfanelli, Giorgio Olivo, Michela Milan, Robertus J. M. Klein Gebbink, Xavi Ribas, Massimo Bietti, Miquel Costas
Enantioselective C-H lactonization of unactivated methylenes directed by carboxylic acids
J. Am. Chem. Soc., 2020, 142, 1584-1593
DOI: 10.1021/jacs.9b12239
Keywords: Catalysis, Oxidation, Sustainable Catalysis

Xavi Ribas, Raül Xifra, Xavier Fontrodona
Bis-Phenoxo-CuII2 Complexes: Formal Aromatic Hydroxylation via Aryl-CuIII Intermediate Species
Molecules, 2020, 25, 4595-
DOI: 10.3390/molecules25204595
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics, Sustainable Catalysis

Valentin Müller, Debasish Ghorai, Lorena Capdevila, Antonis M. Messinis, Xavi Ribas, Lutz Ackermann
C–F Activation for C(sp² )–C(sp³ ) Cross-Coupling by a Secondary Phosphine Oxide (SPO)-Nickel Complex
Org. Lett., 2020, 22, 7034-7040
DOI: 10.1021/acs.orglett.0c02609
Keywords: Catalysis, Reaction mechanisms, Sustainable Catalysis