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Results: 4

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