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Results: 93

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam de Visser
Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes
Int. J. Mol. Sci., 2018, 19, 1974-
DOI: 10.3390/ijms19071974
Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable Catalysis

Adisak Chatupheeraphat, Hsuan-Hung Liao, Watchara Srimontree, Lin Guo, Yury Minenkov, Albert Poater, Luigi Cavallo, Magnus Rueping
Ligand-Controlled Chemoselective C(acyl)–O Bond vs C(aryl)–C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2 )–C(sp3 ) Cross-Couplings
J. Am. Chem. Soc., 2018, 140, 3724-3735
DOI: 10.1021/jacs.7b12865
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Sustainable Catalysis

Juan Pablo Martínez, María Vizuete, Luis M. Arellano, Albert Poater, F. Matthias Bickelhaupt, Fernando Langa, Miquel Solà
Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes
Nanoscale, 2018, 10, 15078-15089
DOI: 10.1039/C8NR03480J
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

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

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

Albert Artigas, Agustí Lledó, Anna Pla-Quintana, Anna Roglans, Miquel Solà
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst
Chem. Eur. J., 2017, 23, 5067–15072
DOI: 10.1002/chem.201702494
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Fullerenes, Organometallics

Jesús Antonio Luque-Urrutia, Albert Poater
The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts
Inorg. Chem., 2017, 56, 14383–14387
DOI: 10.1021/acs.inorgchem.7b02630
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms


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