Publications

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Results: 122

Àlex Díaz-Jiménez, Roger Monreal-Corona, Miquel Solà, Albert Poater, Anna Roglans, Anna Pla-Quintana
Synthesis of 1H -Isoindole-Containing Scaffolds Enabled by a Nitrile Trifunctionalization
ACS Catal., 2024, [], 7381-7388
DOI: 10.1021/acscatal.4c00932
Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V _Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, [], ASAP-
DOI: 10.1039/D3CS00725A
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis

Hima P, Michele Tomasini, Albert Poater, Raju Dey
KO^t Bu Mediated Alcohol Dehydrogenation Strategy: Synthesis of 2‐Aryl Quinazolinones
ChemistrySelect, 2024, 9, ASAP-
DOI: 10.1002/slct.202400468
Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Sustainable Catalysis

Nicolas Joly, Alessandro Colella, Monique-Edwige Mendy, MbayeDiagne Mbaye, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Blue‐Light Induced Iron‐Catalyzed Synthesis of γ,δ‐Unsaturated Ketones
ChemSusChem, 2024, [], ASAP-
DOI: 10.1002/cssc.202301472
Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable Catalysis

Andrea Grillo, Yolanda Rusconi, MassimoChristian D’Alterio, Claudio De Rosa, Giovanni Talarico, Albert Poater
Ring Opening Polymerization of Six- and Eight-Membered Racemic Cyclic Esters for Biodegradable Materials
IJMS, 2024, 25, 1647-
DOI: 10.3390/ijms25031647
Keywords: Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater
Rhenium Alkyne Catalysis: Sterics Control the Reactivity
Inorg. Chem., 2024, 63, 5842-5851
DOI: 10.1021/acs.inorgchem.3c04235
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

Arash Shams, Fereshteh Karkhaneh, Mehrsa Emami, HamidReza Teimoury, HosseinAli Khonakdar, Àngel Oliveras, Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater, Naeimeh Bahri-Laleh
Ziegler-Natta catalyst particle size control in propylene/α-olefin (co)polymerizations
Molecular Catalysis, 2024, 553, 113748-
DOI: 10.1016/j.mcat.2023.113748
Keywords: Organometallics, Regioselectivite functionalization, Sustainable Catalysis

AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, RaisulAwal Mahmood, MuhammadUsman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Results in Surfaces and Interfaces, 2024, 14, 100175-
DOI: 10.1016/j.rsurfi.2023.100175
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Roger Monreal-Corona, Àlex Díaz-Jiménez, Anna Roglans, Albert Poater, Anna Pla-Quintana
Indolizine synthesis through annulation of pyridinium 1,4‐thiolates and copper carbenes: a predictive catalysis approach
Adv Synth Catal, 2023, 365, 760-766
DOI: 10.1002/adsc.202201277
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Àlex Díaz-Jiménez, Roger Monreal-Corona, Albert Poater, María Álvarez, Elena Borrego, PedroJ. Pérez, Ana Caballero, Anna Roglans, Anna Pla-Quintana
Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion
Angew Chem Int Ed, 2023, 62, e202215163
DOI: 10.1002/anie.202215163
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis