Publications

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Results: 104

Roger Monreal-Corona, Álex Díaz-Jiménez, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater, Anna Pla-Quintana
Catalyst‐Directed Selectivity in Vinylcarbene Reactions: A Comparative Study of Ag, Rh, and Cu Complexes
Adv Synth Catal, 2025, [], ASAP-
DOI: 10.1002/adsc.70007
OpenAccess: Link
Keywords: Chemical bonding, Cycloaddition, Organometallics, Predictive Chemistry, Reaction mechanisms

Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, SadeedBin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Cell Reports Physical Science, 2025, 6, 102348-
DOI: 10.1016/j.xcrp.2024.102348
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

Shiyi Yang, Tongliang Zhou, Xiang Yu, Albert Poater, Josep Duran, Maciej Spiegel, Luigi Cavallo, Steven P. Nolan, Michal Szostak
Late-stage functionalization of pharmaceuticals by C–C cross-coupling enabled by wingtip-flexible N-heterocyclic carbenes
Chem Catalysis, 2025, 5, 101297-
DOI: 10.1016/j.checat.2025.101297
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Joint Exp-Comp

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater
Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT
Dalton Trans., 2025, 54, 1655-1664
DOI: 10.1039/D4DT03182B
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Maryana Nadirova, Łukasz Grzesiński, Artur Brotons‐Rufes, Albert Poater, Anna Kajetanowicz, Karol Grela
Testing Differently Substituted Quinoxaline‐2,3‐Dithiolate Ligands inZ ‐Stereoretentive Olefin Metathesis Leading to Pheromone of Rice Yellow Stem Borer (Scirpophaga incertulas )
Euro J Lipid Sci & Tech, 2025, 127, ASAP-
DOI: 10.1002/ejlt.70012
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater
Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis
Inorg. Chem., 2025, 64, 12755-12761
DOI: 10.1021/acs.inorgchem.5c01666
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Artur Brotons-Rufes, Sergio Posada-Pérez, Steven T. Diver, Albert Poater
Macrocyclic NHC Ligands in Hoveyda-Type Ru Alkene Metathesis Catalysts: Only Sterics?
Inorg. Chem., 2025, 64, 19485-19496
DOI: 10.1021/acs.inorgchem.5c03590
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Organometallics, Reaction mechanisms

Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

ZahraIzadi Kahkeshi, Mehdi Nekoomanesh Haghighi, Massimo Christian D’Alterio, Somayyeh SadatAfi Kheljani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Albert Poater
How ionic liquid composition affect Raffinate 1 polymerization in a cationic system?
Journal of Molecular Liquids, 2025, 437, 128569-
DOI: 10.1016/j.molliq.2025.128569
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms

Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater
Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization
Journal of Polymer Science, 2025, 63, 1580-1591
DOI: 10.1002/pol.20241109
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

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