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.202400749OpenAccess: LinkKeywords: 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.21.29OpenAccess: LinkKeywords: 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.2025.167899OpenAccess: LinkKeywords: 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.024.202405057OpenAccess: LinkKeywords: 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.2024.102348OpenAccess: –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.2025.102539OpenAccess: –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/d4cc06107aOpenAccess: LinkKeywords: 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/D5CC03842AOpenAccess: LinkKeywords: 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/D4SC05428HOpenAccess: LinkKeywords: 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/D4SC08610DOpenAccess: LinkKeywords: Computational chemistry, Spectroscopy