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Results: 202

Aitao Li, Carlos G. Acevedo-Rocha, Lorenzo D’Amore, Jinfeng Chen, Yaqin Peng, Marc Garcia-Borràs, Chenghua Gao, Jinmei Zhu, Harry Rickerby, Sílvia Osuna, Jiahai Zhou, Manfred T. Reetz
Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants
Angew. Chem. Int. Ed. , 2020, 59, 12499-12505
DOI: 10.1002/anie.202003139
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Giorgio Olivo, Giorgio Capocasa, Barbara Ticconi, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas
Predictable selectivity in remote C‐H Oxidation of steroids via analysis of substrate binding mode
Angew. Chem. Int. Ed., 2020, 59, 12703-12708
DOI: 10.1002/anie.202003078
Keywords: Catalysis, High-valent metal complexes, Oxidation, Predictive Chemistry, Supramolecular chemistry

Lei Wang, Marzia Marciello, Miquel Estévez-Gay, Paul E. D. S. Rodriguez, Yurena Luengo Morato, Javier Iglesias-Fernández, Xin Huang, Sílvia Osuna, Marco Filice, Samuel Sanchez
Enzyme Conformation Influences the Performance of Lipase‐powered Nanomotors
Angew. Chem. Int. Ed., 2020, 59, 21080-21087
DOI: 10.1002/anie.202008339
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Noy B. Nechmad, Ravindra Phatake, Elisa Ivry, Albert Poater, N. Gabriel Lemcoff
Unprecedented Selectivity of Ruthenium Iodide Benzylidenes in Olefin Metathesis Reactions
Angew. Chem. Int. Ed., 2020, 59, 3539-3543
DOI: 10.1002/anie.201914667
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

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