Publications

More filters

Results: 50

Sergio Fernández, Klaudia Michaliszyn, EkaterinaS. Smirnova, Marc Robert, Josep M. Luis, Julio Lloret-Fillol
Selective CO₂ Electroreduction to CO by an Organometallic Nickel Catalyst Featuring a C₃ –Symmetric Tris(Phosphino)Alkyl Ligand
ACS Catal., 2026, [], ASAP-
DOI: 10.1021/acscatal.5c08299
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Joint Exp-Comp, Organometallics, Reaction mechanisms

Mattia Vettori, Federico Franco, Sergio Fernández, Guillem Pey, VladMartin Diaconescu, Josep M. Luis, Julio Lloret‐Fillol
Molecular Electrocatalyst Enables Direct Electrochemical Capture and Conversion of CO₂ up to Atmospheric Concentration
Angew Chem Int Ed, 2026, [], ASAP-
DOI: 10.1002/anie.8293935
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Organometallics

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

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

Oscar Reid Kelly, Brendan Twamley, Marcel Swart, Aidan R. McDonald
Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds
J. Am. Chem. Soc., 2025, 147, 29399-29412
DOI: 10.1021/jacs.5c09511
OpenAccess: Link
Keywords: Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy

Anushree Dutta, Alex Iglesias-Reguant, Josep M. Luis, Ramprasad Misra, Nabanita Deb
Tailoring Spectral Response and First Hyperpolarizability of Aryl-Substituted BODIPY-Based ‘Push–Pull’ Chromophores: Influence of Medium and Structural Modifications
J. Phys. Chem. A, 2025, 129, 5427-5437
DOI: 10.1021/acs.jpca.5c00383
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Nonlinear optical properties, Spectroscopy

Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries
Journal of Power Sources, 2025, 625, 235650-
DOI: 10.1016/j.jpowsour.2024.235650
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials

Gibu George, Dmitry I. Sharapa, Anton J. Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface
Solar Energy Materials and Solar Cells, 2025, 283, 113441-
DOI: 10.1016/j.solmat.2025.113441
OpenAccess: Link
Keywords: Electron and energy transfer, Non-covalent interactions, Photovoltaic materials

Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan
Photoinduced Selective B–H Activation ofnido -Carboranes
J. Am. Chem. Soc., 2024, 146, 7791-7802
DOI: 10.1021/jacs.4c00550
OpenAccess: –
Keywords: Aromaticity, Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms

O. A. Stasyuk, M. Solà, A. J. Stasyuk
Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
J. Mater. Chem. C, 2024, 12, 685-695
DOI: 10.1039/D3TC03412G
OpenAccess: –
Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry