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Results: 53

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, 16, 3831-3840
DOI: 10.1021/acscatal.5c08299
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Joint Exp-Comp, Organometallics, Reaction mechanisms

Mila Miroshnichenko, Helen Hölzel, Edvinas Orentas, Karolis Kazlauskas, Pedro Ferreira, Fabienne Dumoulin, Carles Alcaide, Miquel Solà, Roger Bresolí‐Obach, Santi Nonell, Pankaj Bharmoria, Kasper Moth‐Poulsen
Bidirectional Photoswitching of a Tailored Azobenzene with Red and Far‐Red Light Involving Triplet Sensitization in an Aqueous System
Advanced Science, 2026, [], e75155
DOI: 10.1002/advs.75155
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, 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, 65, e8293935
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

Iqra Sarfraz, Sergei F. Vyboishchikov, Miquel Solà, Albert Artigas
A simplified machine learning workflow for identifying potential singlet fission candidates: benzannulated biphenylenes as a case study
J. Mater. Chem. C, 2026, 14, 7190-7198
DOI: 10.1039/D5TC04137F
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Electron and energy transfer, Excited states, Spin states

Hugo Marchi Luciano, Athul Santha Bhaskaran, Cristian Montiel-Andreotti, Eva Prat-Font, Fiza Fariha, Pere Galán-Masferrer, Marcel Swart, Agustí Lledó
A modular family of chiral cavitand receptors: tuning the chiroptical response of achiral fullerene guests
Org. Chem. Front., 2026, [], ASAP-
DOI: 10.1039/D6QO00249H
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Electron and energy transfer, Spectroscopy, 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

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