Publications

More filters

Results: 82

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

Artur Brotons Rufes, Sergio Posada Pérez, Albert Poater
DFT in catalysis: Complex equations for practical computing applications in chemistry
Digital Chemical Engineering, 2026, 18, 100285-
DOI: 10.1016/j.dche.2025.100285
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry

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

Arnau Call, Andrea Palone, JordanP. Liles, Natalie P. Romer, Jacquelyne A. Read, JosepM. Luis, Matthew S. Sigman, Massimo Bietti, Miquel Costas
Understanding Catalytic Enantioselective C–H Bond Oxidation at Nonactivated Methylenes Through Predictive Statistical Modeling Analysis
ACS Catal., 2025, 15, 2110-2123
DOI: 10.1021/acscatal.4c05659
OpenAccess: Link
Keywords: Homogeneous catalysis, Oxidation, Predictive Chemistry, Reaction mechanisms, Regioselectivite functionalization

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

Miquel Costas, Andrea Palone, Arnau Call, Aleria Garcia-Roca, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Cristina Nevado
Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C(sp3)−H Bond Oxidation of 1,3‐meso Diethers
Angew Chem Int Ed, 2025, 64, e202507755
DOI: 10.1002/anie.202507755
OpenAccess: Link
Keywords: Homogeneous catalysis, Ligand design, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

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

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