Publications

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Results: 2018

Nikos Siakavaras, Arnau Call, Massimo Bietti, Miquel Costas
Desymmetrization of Malonic Monoesters and Malonic Acids via Enantioselective Catalytic C(sp³)─H Oxidation
Angew. Chem. Int. Ed., 2026, , 1433-7851
DOI: 10.1002/anie.1030779
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Ligand design, Oxidation, Sustainable Catalysis

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

Alex Iglesias-Reguant, Robert Zaleśny, Josep M. Luis
Nonlinear optical properties and intermolecular interactions
Coordination Chemistry Reviews, 2026, 553, 217566-
DOI: 10.1016/j.ccr.2026.217566
OpenAccess: –
Keywords: Computational chemistry, Method development, Non-covalent interactions, Nonlinear optical properties, Spectroscopy

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

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, ASAP-
DOI: 10.1002/jcc.70337
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials