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Results: 63

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

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

Alex Iglesias-Reguant, Robert Zaleśny, Josep M. Luis
Nonlinear optical properties and intermolecular interactions
Coordination Chemistry Reviews, 2026, 553, 217566-
DOI: 10.1016/j.ccr.2026.217566
OpenAccess: –
Keywords: Computational chemistry, Method development, Non-covalent interactions, Nonlinear optical properties, Spectroscopy

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

Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
J. Org. Chem., 2025, 90, 2790-2799
DOI: 10.1021/acs.joc.4c03077
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Non-covalent interactions, 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

Lorena Capdevila, Max T. G. M. Derks, Marc Montilla, Josep M. Luis, Jana Roithová, Xavi Ribas
Direct 2,2,2‐Trifluoro and 2,2‐Difluoroethoxylation of a Model Macrocyclic Ar−H Substrate via Ni‐Catalysis
ChemistryEurope, 2024, 2, e202400023
DOI: 10.1002/ceur.202400023
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms

Sebastian P. Sitkiewicz, Rubén R. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144-3153
DOI: 10.1021/acs.jctc.3c01339
OpenAccess: Link
Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects
Phys. Chem. Chem. Phys., 2024, 26, 13239-13250
DOI: 10.1039/D4CP01089B
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy

Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol
Decoding the CO₂ Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications
ACS Catal., 2023, 13, 10375-10385
DOI: 10.1021/acscatal.3c01430
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable Catalysis