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Results: 141

Nil Insa-Carreras, Àlex Díaz-Jiménez, Andrea Pinto, Laura Rodríguez, Albert Poater, Anna Roglans, Anna Pla-Quintana
Skeletal Rearrangement of Biaryls via Rhodium-Azirine Intermediate: A Route to Solid-State Emissive Polycyclic Sulfamates
ACS Catal., 2026, 16, 189-196
DOI: 10.1021/acscatal.5c06179
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms

Michele Tomasini, Lucia Caporaso, Martí Gimferrer, Albert Poater
On the use of chemical bonding descriptors in machine learning
Coordination Chemistry Reviews, 2026, 550, 217383-
DOI: 10.1016/j.ccr.2025.217383
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms

Àlex Díaz-Jiménez, Roger Monreal-Corona, Arijit Saha, Andrea Álvarez-Núñez, Anna Company, Teodor Parella, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater, Anna Pla-Quintana
Characterization of a Silver Vinylcarbene Intermediate in Carbene–Alkyne Metathesis and Its Concerted C(sp² )–H Bond Insertion
J. Am. Chem. Soc., 2026, [], ASAP-
DOI: 10.1021/jacs.5c19806
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms

Stuart C.D. Kennington, Mou Mandal, Roger Monreal-Corona, Arijit Saha, Albert Poater, Anna Roglans, Anna Pla-Quintana
Head-to-Tail Selective [2 + 2 + 2] Cycloadditions of Bisallenes Enabled by Ligand-Free Nickel(0)
ACS Catal., 2025, 15, 15043-15049
DOI: 10.1021/acscatal.5c04046
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms

Miguel Martinez‐Fernandez, MdBin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena
Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes
Adv Synth Catal, 2025, 5, 656-658
DOI: 10.1002/adsc.202401444
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

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, 367, e70007
DOI: 10.1002/adsc.70007
OpenAccess: Link
Keywords: Chemical bonding, Cycloaddition, Organometallics, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez
Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions
Applied Surface Science, 2025, 698, 163050-
DOI: 10.1016/j.apsusc.2025.163050
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, 14, e202400749
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Artur Brotons Rufes, JuanPablo Martínez, Nicolas Joly, Sylvain Gaillard, JeanLuc Renaud, Sergio Posada Pérez, Albert Poater
First Row Transition Metals in Olefin Metathesis: The Role of Iron and Manganese
ChemCatChem, 2025, 17, e00570
DOI: 10.1002/cctc.202500570
OpenAccess: Link
Keywords: Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Artur Brotons-Rufes, Sergio Posada-Pérez, JuanPablo Martínez, Steven P. Nolan, Albert Poater
Challenges in olefin metathesis: past, present and future
Coordination Chemistry Reviews, 2025, 542, 216827-
DOI: 10.1016/j.ccr.2025.216827
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms