Results: 137
Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis
Alexis Lator, Quentin Gaignard Gaillard, Delphine S. Mérel, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen
J. Org. Chem., 2019, 84, 6813-6829
DOI: 10.1021/acs.joc.9b00581Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo
Towards the online computer-aided design of catalytic pockets
Nat. Chem., 2019, 11, 872-879
DOI: 10.1038/s41557-019-0319-5Keywords: Catalysis, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis
Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles
Org. Lett., 2019, 21, 6608-6613
DOI: 10.1021/acs.orglett.9b02032Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms
Óscar Torres, Martí Fernàndez, Àlex Díaz-Jiménez, Anna Pla-Quintana, Anna Roglans, Miquel Solà
Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization
Organometallics, 2019, 38, 2853-2862
DOI: 10.1021/acs.organomet.9b00347Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms
Martí Gimferrer, Pedro Salvador, Albert Poater
Computational Monitoring of Oxidation States in Olefin Metathesis
Organometallics, 2019, 38, 4585-4592
DOI: 10.1021/acs.organomet.9b00591Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms
Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis
Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean-Marie Basset
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3
Angew. Chem. Int. Ed., 2018, 57, 15812-15816
DOI: 10.1002/anie.201810409Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms
Maria Voccia, Steven P. Nolan, Luigi Cavallo, Albert Poater
The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein J. Org. Chem., 2018, 14, 2956-2963
DOI: 10.3762/bjoc.14.275Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms
Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson
Insights into mechanism and selectivity in ruthenium(
Catal. Sci. Technol., 2018, 8, 3174-3182
DOI: 10.1039/c8cy00592cKeywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms