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Results: 14

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

Albert Poater, Susana P. García-Abellán, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez
CatalySeed: A Reaction Database for Ruthenium-Catalyzed Ethenolysis of Seed Oils with Applications in Machine Learning
ACS Catal., 2026, 16, 2160-2170
DOI: 10.1021/acscatal.5c06483
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Sustainable Catalysis

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

TusharKanti Das, Marcin Jesionek, MuhammadDanish Ali, Sayan Ganguly, Albert Poater
Advancing sustainability: circular economy strategies for fibrous polymer composites
Cleaner Materials, 2026, 19, 100381-
DOI: 10.1016/j.clema.2026.100381
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Nanomaterials, Predictive Chemistry, Sustainable Catalysis

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

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

Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà
Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π Bonding
J Comput Chem, 2026, 47, e70337
DOI: 10.1002/jcc.70337
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Sergio Moles Quintero, Artur Brotons‐Rufes, Irene Casademont‐Reig, Albert Poater, Miquel Solà, Sergio Posada‐Pérez, Mercedes Alonso
Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A CombinedG reen’s Function and Density Functional Theory Study
J Comput Chem, 2026, 47, e70371
DOI: 10.1002/jcc.70371
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà
Local Quadrupole Ellipticity as Predictor of Anion‐Affinity in Nanographenes
J Comput Chem, 2026, 47, e70393
DOI: 10.1002/jcc.70393
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Non-covalent interactions, Supramolecular chemistry

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