Publications

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Results: 2018

Sergio Moles Quintero, Artur Brotons‐Rufes, Irene Casademont‐Reig, Albert Poater, Miquel Solà, Sergio Posada‐Pérez, Mercedes Alonso
Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A CombinedG reen’s Function and Density Functional Theory Study
J Comput Chem, 2026, 47, ASAP-
DOI: 10.1002/jcc.70371
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Pengfei Chen, Xinggao Ji, Zhao Zhao, Jie Zeng, Genfeng Feng, Congqing Zhu, Jin Xie, Jun Zhu, Miquel Solà, Qin Zhu
Formally Triplet Aluminyl Anions within the [Al₂ Pd₂ ]^2– Cluster Stabilized by All-Metal Double Aromaticity
J. Am. Chem. Soc., 2026, 148, 11834-11842
DOI: 10.1021/jacs.5c21125
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Reaction mechanisms

Carles Fuertes-Espinosa, Marco Ovalle, Yohan Gisbert, Clara Sabrià, Valentina Iannace, Josep M. Luis, Ferran Feixas, Alexander Ryabchun, Xavi Ribas, Ben L. Feringa
Light-Induced Rotation of a Molecular Motor in the Confined Space of a Metal–Organic Nanocage
J. Am. Chem. Soc., 2026, 148, 4189-4197
DOI: 10.1021/jacs.5c16349
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Joint Exp-Comp, Molecular Dynamics interactions, Supramolecular chemistry

Àlex Díaz-Jiménez, Roger Monreal-Corona, Arijit Saha, Andrea Álvarez-Núñez, Anna Company, Teodor Parella, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater, Anna Pla-Quintana
Characterization of a Silver Vinylcarbene Intermediate in Carbene–Alkyne Metathesis and Its Concerted C(sp² )–H Bond Insertion
J. Am. Chem. Soc., 2026, [], ASAP-
DOI: 10.1021/jacs.5c19806
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms

Raquel Parrondo-Pizarro, Jessica Lanini, Raquel Rodríguez-Pérez
Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts
J. Chem. Inf. Model., 2026, 66, 923-935
DOI: 10.1021/acs.jcim.5c02381
OpenAccess: Link
Keywords: Chemoinformatics, Machine learning

Filippo Scarchilli, Marco Galeotti, Sergio Sisti, Jacopo Mancini, Andrea Meuti, Martina Cottone, Michela Salamone, Miquel Costas, Massimo Bietti
Chemoselective Oxygenation at C(sp ³ )–H over C═C Bonds Guided by Polarity Enhancement
J. Org. Chem., 2026, [], ASAP-
DOI: 10.1021/acs.joc.5c02759
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization

Huda Alsaud, Ramon Carbó-Dorca
Fermat Polynomials and Extended Fermat’s Theorem
JAMP, 2026, 14, 1699-1713
DOI: 10.4236/jamp.2026.144080
OpenAccess: Link
Keywords: Computational chemistry, Machine learning

Jason B. Hedges, Jorge A. Marchand, Carla Calvó-Tusell, Zi-Wang Wei, Douglas C. Millar, Marc Garcia-Borràs, Michelle C. Y. Chang, Katherine S. Ryan
Terminal alkyne formation by a pyridoxal phosphate-dependent enzyme
Nat Chem Biol, 2026, 22, 77-86
DOI: 10.1038/s41589-025-01954-9
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

Anna Pantelia, Tània Pèlachs, Clara Sabrià, Carles Fuertes-Espinosa, Leandros P. Zorba, Georgios Rotas, Ferran Feixas, Xavi Ribas, Georgios C. Vougioukalakis
Multi-addition on nano-encapsulated fullerene derivatives bearing one functional group: Impact of the initial moiety
Next Materials, 2026, 11, 101612-
DOI: 10.1016/j.nxmate.2026.101612
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization, Supramolecular chemistry

Elias A. Romero-Cavagnaro, Albert Artigas, Anna Pla-Quintana, Anna Roglans
Rh-Catalyzed Cycloaddition Cascade of Allenynes and Maleimides: A Powerful Strategy for Constructing Complex Pentacyclic Structures with a Bicyclo[2.2.2]octene Core
Org. Lett., 2026, 28, 141-146
DOI: 10.1021/acs.orglett.5c04524
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms