Publications

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Results: 68

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

Mostafa Ahmadi, Yasothaa Thavayogarajah, Josep Duran, Albert Poater, Sebastian Seiffert
Reconfigurable Transient Polymer Networks Based on Heteroleptic Metal–Ligand Complexes
ACS Appl. Polym. Mater., 2025, 7, 16427-16433
DOI: 10.1021/acsapm.5c03436
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Ligand design, Non-covalent interactions, Sustainable Catalysis

Marco Galeotti, Laia Vicens, Miquel Costas
Alkane recognition enhanced by solvophobic interactions enables site-selective aliphatic C–H oxidation
Chem, 2025, 11, 102539-
DOI: 10.1016/j.chempr.2025.102539
OpenAccess: –
Keywords: Homogeneous catalysis, Non-covalent interactions, Oxidation, Reaction mechanisms, Supramolecular chemistry

Hugo Marchi Luciano, Agustí Lledó
Chiral synthetic hosts for efficient enantioselective molecular recognition. Design principles and synthetic aspects
Chem. Commun., 2025, 61, 1790-1799
DOI: 10.1039/d4cc06107a
OpenAccess: Link
Keywords: Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry

Lukas Naimovicius, Manvydas Dapkevičius, Edvinas Radiunas, Mila Miroshnichenko, Gediminas Kreiza, Carles Alcaide, Paulius Baronas, Yoichi Sasaki, Nobuhiro Yanai, Nobuo Kimizuka, Andrew Brian Pun, Miquel Solà, Pankaj Bharmoria, Karolis Kazlauskas, Kasper Moth-Poulsen
Enhancing the Statistical Probability Factor in Triplet-Triplet Annihiltaion Photon Upconversion via TIPS Functionalization
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/d5sc05248c
OpenAccess: Link
Keywords: Excited states, Joint Exp-Comp, Non-covalent interactions, Photovoltaic materials, Spin states

Artur Brotons-Rufes, Sergio Posada-Pérez, Steven T. Diver, Albert Poater
Macrocyclic NHC Ligands in Hoveyda-Type Ru Alkene Metathesis Catalysts: Only Sterics?
Inorg. Chem., 2025, 64, 19485-19496
DOI: 10.1021/acs.inorgchem.5c03590
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Organometallics, Reaction mechanisms

Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
J. Org. Chem., 2025, 90, 2790-2799
DOI: 10.1021/acs.joc.4c03077
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Mostafa Ahmadi, Josep Duran, Albert Poater
Tuning Connectivity in a Three-Component Assembly of Metal–Organic Cage-Cross-Linked Polymer Networks
Macromolecules, 2025, 58, 11703-11717
DOI: 10.1021/acs.macromol.5c02021
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Celine Nieuwland, MichielJ. van Well, Laia Guillaumes, Anna de Vey Mestdagh, Lianne Dekker, Cynthia Nieuweboer, Sílvia Simon, Célia Fonseca Guerra
DNA base pairs: the effect of the aromatic ring on the strength of the Watson–Crick hydrogen bonding
Org. Biomol. Chem., 2025, 23, 9972-9979
DOI: 10.1039/D5OB00819K
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Chemical bonding, Computational chemistry, Non-covalent interactions