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Results: 6

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

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

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

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