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Results: 150

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

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

Miquel Costas, Andrea Palone, Arnau Call, Aleria Garcia-Roca, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Cristina Nevado
Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C(sp3)−H Bond Oxidation of 1,3‐meso Diethers
Angew Chem Int Ed, 2025, 64, e202507755
DOI: 10.1002/anie.202507755
OpenAccess: Link
Keywords: Homogeneous catalysis, Ligand design, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis
Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects
J. Chem. Theory Comput., 2025, 21, 3587-3599
DOI: 10.1021/acs.jctc.4c01545
OpenAccess: Link
Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

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

Andrea Álvarez-Núñez, Rudraditya Sarkar, Valeria Dantignana, Jin Xiong, Yisong Guo, Josep M. Luis, Miquel Costas, Anna Company
Intramolecular C–H Oxidation in Iron(V)-oxo-carboxylato Species Relevant in the γ-Lactonization of Alkyl Carboxylic Acids
ACS Catal., 2024, 14, 14183-14194
DOI: 10.1021/acscatal.4c01258
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization

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