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Results: 2047

Clara Sabrià, Tània Pèlachs, Inhar Imaz, Daniel Maspoch, Ferran Feixas, Xavi Ribas
Supramolecular Purification of Mono-Adamantane Mixtures via Stabilized Three-Shell Matryoshka Assemblies
Chem. Sci., 2026, [], ASAP-
DOI: 10.1039/D6SC02321E
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Nanocages, Non-covalent interactions, Supramolecular chemistry

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

Ouissam El Bakouri, Simon T. Clausing, Lluís Blancafort
Hydride Transfer Limits Hydrogen Evolution Efficiency With Zn Porphyrin Photocatalysts
Chemistry — An Asian Journal, 2026, 21, ASAP-
DOI: 10.1002/asia.70665
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry, Excited states, Homogeneous catalysis

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, e202501789
DOI: 10.1002/cssc.202501789
OpenAccess: Link
Keywords: Enzyme design

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

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

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

Salvatore Crisafulli, Francesco Ciccimarra, Fabio Scapini, Luca L’Abbate, EmmanueleA. Jannini, MariaCristina De Martino, Elisa Giannetta, Jordi Mestres, Marco Tuccori, Gianluca Trifirò
Sexual Dysfunctions Associated with Proton Pump Inhibitors: Insights from VigiBase, the World Health Organization Pharmacovigilance Database
Drug Saf, 2026, 49, 435-447
DOI: 10.1007/s40264-025-01626-6
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Drug safety, Pharmacovigilance, Safety signal detection, Translational research