Publications

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Results: 1964

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, 14, e202400749
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Zahra Noori, Miquel Solà, Clara Viñas, Francesc Teixidor, Jordi Poater
Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane
Beilstein J. Org. Chem., 2025, 21, 412-420
DOI: 10.3762/bjoc.21.29
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Santiago Ruiz-Martínez, Xavi Ribas, Miquel Costas, Göran Landberg, Teresa Puig
Characterization and targeting of chemoresistant triple-negative breast cancer subtypes using amino-pyridine compounds
Biochimica et Biophysica Acta (BBA) – Molecular Basis of Disease, 2025, 1871, 167899-
DOI: 10.1016/j.bbadis.2025.167899
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Ligand design

Tània Pèlachs, Clara Sabrià, Valentina Iannace, Inhar Imaz, Felipe Gándara, Daniel Maspoch, Ferran Feixas, Xavi Ribas
Supramolecular Mask Regioconverter: Orthogonal Diels–Alder C₇₀ Bisadducts by Mask-Mediated Regioselective Synthesis
CCS Chem, 2025, 7, 703-715
DOI: 10.31635/ccschem.024.202405057
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization, Supramolecular chemistry

Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, SadeedBin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Cell Reports Physical Science, 2025, 6, 102348-
DOI: 10.1016/j.xcrp.2024.102348
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

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

Miquel Solà, Alvaro Muñoz-Castro
Aromaticity of All-Metal Clusters
Chem. Commun., 2025, [], ASAP-
DOI: 10.1039/D5CC03842A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla Quintana, AntonJ Stasyuk, Yoko Yamakoshi, Miquel Solà
Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes
Chem. Sci., 2025, 16, 2673-2681
DOI: 10.1039/D4SC05428H
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, MarisaA. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb
An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds
Chem. Sci., 2025, 16, 4537-4548
DOI: 10.1039/D4SC08610D
OpenAccess: Link
Keywords: Computational chemistry, Spectroscopy