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Results: 502

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

Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0
Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages

Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

S. Arayachukiat, C. Kongtes, A. Barthel, S. V. C. Vummaleti, Albert Poater, S. Wannakao, Luigi Cavallo, V. D’Elia
Ascorbic Acid as a Bifunctional Hydrogen Bond Donor for the Synthesis of Cyclic Carbonates from CO2 under Ambient Conditions
ACS Sustainable Chem. Eng., 2017, 5, 6392-6397
DOI: 10.1021/acssuschemeng.7b01650

Ewelina Haraburda, Martí Fernández, Anna Gifreu, Jordi Garcia, Teodor Parella, Anna Pla-Quintana, Anna Roglans
Chiral Induction in Intramolecular Rhodium-Catalyzed [2+2+2] Cycloadditions of Optically Active Allene–ene/yne–allene Substrates
Adv. Synth. Catal., 2017, 359, 506-512
DOI: 10.1002/adsc.201600613

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

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

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

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
CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings
Chem. Commun., 2017, 53, 8786-8789
DOI: 10.1039/C7CC04491G

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