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Results: 761

Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
Catalysts, 2017, 7, 389
DOI: 10.3390/catal7120389
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Laia Arnedo , Remi Chauvin, Albert Poater
Olefin Metathesis with Ru-Based Catalysts Exchanging the Typical N-Heterocyclic Carbenes by a Phosphine–Phosphonium Ylide
Catalysts, 2017, 7, 85
DOI: 10.3390/catal7030085

Xiao-Xi Li, Verònica Postils, Wei Sun, Abayomi S. Faponle, Miquel Solà, Yong Wang, Wonwoo Nam, Sam P. de Visser
Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?
Chem-Eur J., 2017, 23, 6406-6418
DOI: 10.1002/chem.201700363

Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean-François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean-Luc Renaud
Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application
Chem. Cat. Chem., 2017, 9, 4410-4416
DOI: 10.1002/cctc.201701241
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Computational tools for the evaluation of laboratory-engineered biocatalysts
Chem. Commun., 2017, 53, 284-297
DOI: 10.1039/C6CC06055B

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Miquel Solà
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Chem. Commun., 2017, 53, 4140-4143
DOI: 10.1039/C7CC01750B

Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C₆₀
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987F
Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes

Mireia Rovira, Lucie Jašíková, Erik Andris, Ferran Acuña-Parés, Marta Soler, Imma Güell, Ming-Zheng Wang, Laura Gomez, Josep M. Luis, Jana Roithová, Xavi Ribas
Cu^I/Cu^III prototypical organometallic mechanism for the deactivation of an active pincer-like Cu^{I catalyst in Ullmann-type couplings}
Chem. Commun., 2017, 53, 8786-8789
DOI: 10.1039/C7CC04491G

Óscar Torres, Miquel Solà, Anna Roglans, Anna Pla-Quintana
Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds
Chem. Commun., 2017, 53, 9922-9925
DOI: 10.1039/C7CC04803C

Yago García-Rodeja, Miquel Solà, F. Matthias Bickelhaupt, Israel Fernández
Understanding the Reactivity of Ion-Encapsulated Fullerenes
Chem. Eur. J., 2017, 23, 11030-11036
DOI: 10.1002/chem.201701506