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Results: 45

Mehrdad Fallah, Naeimeh Bahri-Laleh, Khadijeh Didehban, Albert Poater
Interaction of common cocatalysts in Ziegler–Natta‐catalyzed olefin polymerization
Appl Organometal Chem, 2020, 34, e5333
DOI: 10.1002/aoc.5333
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Massimo Christian D’Alterio, Yu-Chao Yuan, Christian Bruneau, Giovanni Talarico, Rafael Gramage-Doria and Albert Poater
Base-controlled, product switch in the ruthenium-catalyzed protodecarbonylation of phthalimides: a mechanistic study
Catal. Sci. Technol., 2020, 10, 180-186
DOI: 10.1039/C9CY02047K
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Prapussorn Yingcharoen, Wuttichai Natongchai, Albert Poater, Valerio D’Elia
Intertwined chemistry of hydroxyl hydrogen-bond donors, epoxides and isocyanates in the organocatalytic synthesis of oxazolidinonesversus isocyanurates: rational catalytic investigation and mechanistic understanding
Catal. Sci. Technol. , 2020, 10, 5544-5558
DOI: 10.1039/D0CY00987C
Keywords: Catalysis, Computational chemistry, Cycloaddition, Reaction mechanisms, Sustainable Catalysis

Guangchen Li, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, Michal Szostak
Buchwald-Hartwig Cross-Coupling of Amides (Transamidation) by Selective N–C(O) Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(allyl)Cl] Precatalysts: Catalyst Evaluation and Mechanism
Catal. Sci. Technol., 2020, 10, 710-716
DOI: 10.1039/C9CY02080B
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

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
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable Catalysis

Miquel Estévez-Gay, Javier Iglesias-Fernández, Sílvia Osuna
Conformational Landscapes of Halohydrin Dehalogenases and Their Accessible Active Site Tunnels
Catalysts, 2020, 10, 1403-
DOI: 10.3390/catal10121403
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

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
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry

Lorenzo D’Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
Chem. Commun. , 2020, 56, 12146-12149
DOI: 10.1039/d0cc04995f
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

BrendaN. Sánchez-Eguía, Joan Serrano-Plana, Anna Company, Miquel Costas
Catalytic O2 activation with synthetic models of α-ketoglutarate dependent oxygenases
Chem. Commun., 2020, 56, 14369-14372
DOI: 10.1039/D0CC05942K
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

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

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