Results: 89
Craig J. Richmond, Sílvia Escayola, Albert Poater
Axial Ligand Effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis
Eur. J. Inorg. Chem., 2019, 2019, 2101-2108
DOI: 10.1002/ejic.201801450Keywords: Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms, Sustainable Catalysis
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
Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas
Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites
J. Am. Chem. Soc., 2019, 141, 323-333
DOI: 10.1021/jacs.8b10211Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Oxidation
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
Edison Castro, Albert Artigas, Anna Pla-Quintana, Anna Roglans, Fang Liu, Frank Perez, Agustí Lledó, X.-Y. Zhu, Luis Echegoyen
Enhanced Open-Circuit Voltage in Perovskite Solar Cells with Open-Cage [60]Fullerene Derivatives as Electron-Transporting Materials
Materials, 2019, 12, 1314-
DOI: 10.3390/ma12081314Keywords: Catalysis, Cycloaddition, Fullerenes
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
Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844gKeywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics