Results: 118
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/D3CS00725AKeywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, 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.202301472Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable Catalysis
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.2023.113748Keywords: Organometallics, Regioselectivite functionalization, Sustainable Catalysis
AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, JasonJ. 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.2023.100175Keywords: 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.202201277Keywords: 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.202215163Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis
Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Chemical dealcoholation of MgCl2 ·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts
Applied Organom Chemis, 2023, [], ASAP-
DOI: 10.1002/aoc.7300Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable Catalysis
Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet
Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction
Catal. Sci. Technol., 2023, 13, 1425-1436
DOI: 10.1039/d2cy02094gKeywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Sergio Posada-Pérez, Miquel Solà, Albert Poater
Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review
Catalysts, 2023, 13, 305-
DOI: 10.3390/catal13020305Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Kevin Bevernaege, Nikolaos V. Tzouras, Albert Poater, Luigi Cavallo, Steven P. Nolan, Fady Nahra, Johan M. Winne
Site selective gold(
Chem. Sci., 2023, 14, 9787-9794
DOI: 10.1039/D3SC03683AKeywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics