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Results: 256

Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater
The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst
Catal. Today, 2020, 358, 278-283
DOI: 10.1016/j.cattod.2019.12.005
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable Catalysis

Gerard Pareras, Davide Tiana, Albert Poater
MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition
Catalysts, 2020, 10, 687-
DOI: 10.3390/catal10060687
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry

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
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Miquel Solà, JesúsAntonio Luque-Urrutia, Albert Poater
Do carbon nano‐onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240
Chem. Eur. J., 2020, 26, 804-808
DOI: 10.1002/chem.201904650
OpenAccess: –
Keywords: Catalysis, Confined space, Fullerenes, Nanocages, Reaction mechanisms

Aya Saidi, ManojaK. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean-Marie Basset
Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts
ChemCatChem, 2020, 12, 6067-6075
DOI: 10.1002/cctc.202000897
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

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
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Organometallics, 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
OpenAccess: –
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Miguel Ramos, Jordi Poater, Nery Villegas-Escobar, Martí Gimferrer, Alejandro Toro-Labbé, Luigi Cavallo, Albert Poater
Phenoxylation of Alkynes Through Mono- and Dual-Activation using Group 11 (Cu, Ag, Au) Catalysts
Eur. J. Inorg. Chem., 2020, 2020 11-12, 1123-1134
DOI: 10.1002/ejic.201901220
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Albert Poater, Massimo Christian D’Alterio, Giovanni Talarico, Remi Chauvin
Arene vs. Alkene Substrates in Ru-Catalyzed Olefin Metathesis: a DFT Investigation
Eur. J. Org. Chem., 2020, 2020, 4743-4749
DOI: 10.1002/ejoc.202000725
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms