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Results: 8

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

Ping Zhang, Sergey A. Anufriev, Changsheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan
Migration at Boron Cage for Selective B–H Functionalization ofnido ‐Carboranes
Angew Chem Int Ed, 2026, 65, e8959071
DOI: 10.1002/anie.8959071
OpenAccess: –
Keywords: Aromaticity, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization

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

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Reaction optimization through mechanistic insight and predictive modelling
Digital Discovery, 2026, 5, 1447-1459
DOI: 10.1039/d5dd00543d
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Machine learning, 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, 148, 3689–3696
DOI: 10.1021/jacs.5c19806
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Aleix Comas-Vives, Albert Poater
Bridging heterogeneous and homogeneous catalysis in carbon dioxide valorization
npj Mater. Sustain., 2026, 4, ASAP-
DOI: 10.1038/s44296-026-00100-3
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Reaction mechanisms, Sustainable Catalysis

Arslan Ahmad, Roger Monreal-Corona, Arijit Saha, Anna Pla-Quintana, Sergio Posada-Pérez, Albert Poater
Mechanistic Insights into Nickel–NHC-Catalyzed Alkene Isomerization: A Computational Study on Selectivity and Reactivity
Organometallics, 2026, 45, 306-313
DOI: 10.1021/acs.organomet.5c00437
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

SahandHatami Ahmadvandi, MehdiNekoomanesh Haghighi, Maciej Spiegel, Josep Duran, FereshtehKarkhaneh Yousefi, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater
Synthesis of low molecular weight polyisobutylene using a sulfonated polyionic liquid as coinitiator
Results in Chemistry, 2026, 24, 103217-
DOI: 10.1016/j.rechem.2026.103217
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

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