Publications

More filters

Results: 1998

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

Shiyi Yang, Tongliang Zhou, Xiang Yu, Albert Poater, Josep Duran, Maciej Spiegel, Luigi Cavallo, Steven P. Nolan, Michal Szostak
Late-stage functionalization of pharmaceuticals by C–C cross-coupling enabled by wingtip-flexible N-heterocyclic carbenes
Chem Catalysis, 2025, 5, 101297-
DOI: 10.1016/j.checat.2025.101297
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Joint Exp-Comp

Miquel Solà, Alvaro Muñoz-Castro
Aromaticity of All-Metal Clusters
Chem. Commun., 2025, 61, 14280-14291
DOI: 10.1039/D5CC03842A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

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

Patrick M. Crossland, Bittu Chandra, Saikat Banerjee, Chase S. Abelson, Yisong Guo, Marcel Swart, Lawrence Que
Mimicking sMMOH chemistry: trapping the Sc³⁺ -bound nonheme Fe^III –O–O–Fe^III adduct prior to its conversion into an Fe^IV ₂ (μ-O)₂ core
Chem. Sci., 2025, 16, 19608-19613
DOI: 10.1039/d5sc05667e
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy, Spin states

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, 16, 20255-20264
DOI: 10.1039/d5sc05248c
OpenAccess: Link
Keywords: Excited states, Joint Exp-Comp, Non-covalent interactions, Photovoltaic materials, Spin states