Publications

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Results: 1998

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

Carles Fuertes-Espinosa, Clara Sabrià, Judith Sala, Lorena Capdevila, Ferran Feixas, Xavi Ribas
Interphasic separation ofcis /trans perylene-based nanographene isomers driven by selective encapsulation in a supramolecular cage
Chem. Commun., 2026, [], ASAP-
DOI: 10.1039/D5CC06794D
OpenAccess: Link
Keywords: Joint Exp-Comp, Molecular Dynamics interactions, Nanocages, Nanomaterials, Supramolecular chemistry

Alicia Casitas, Xavi Ribas
A reflection on recent advances in organometallic copper(iii ) chemistry
Chem. Sci., 2026, [], ASAP-
DOI: 10.1039/d5sc90259b
OpenAccess: Link
Keywords: Cross-coupling reactions, Ligand design, Organometallics, Reaction mechanisms

Miquel Solà, Luigi Cavallo
Energetic Preferences in Cyclic π-Conjugated Systems: Aromaticity Localizes and Antiaromaticity Spreads
Chemistry, 2026, 8, 7-
DOI: 10.3390/chemistry8010007
OpenAccess: Link
Keywords: Aromaticity, Excited states

Kavita G. Ramnath, Colin T. Pierce, Guillem Casadevall, Silvia Osuna, Jadyn Ide‐Pech, Bryan Zeng, Vishnu Iyer, Romas J. Kazlauskas, Richard A. Gross
Engineered Leaf‐Branch Compost Cutinase with Enhanced PET Degradation Across a Broad Temperature Range
ChemSusChem, 2026, 19, ASAP-
DOI: 10.1002/cssc.202501789
OpenAccess: Link
Keywords: Enzyme design

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

Sergei F. Vyboishchikov
Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents
J Comput Chem, 2026, 47, ASAP-
DOI: 10.1002/jcc.70310
OpenAccess: –
Keywords: Chemical bonding, Machine learning, Method development

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

Elias A. Romero-Cavagnaro, Albert Artigas, Anna Pla-Quintana, Anna Roglans
Rh-Catalyzed Cycloaddition Cascade of Allenynes and Maleimides: A Powerful Strategy for Constructing Complex Pentacyclic Structures with a Bicyclo[2.2.2]octene Core
Org. Lett., 2026, 28, 141-146
DOI: 10.1021/acs.orglett.5c04524
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms