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Results: 145

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, [], 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

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

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

Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO₂ /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941
OpenAccess: –
Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials