The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars
Institut de Química Computacional i Catàlisi
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Month: May 2021
Former member Jesús Antonio Luque-Urrutia has been awarded the 2nd prize for best computational chemistry paper in 2020 given by the Computational Chemistry Group (GEQC) of the Spanish Royal Society of Chemistry (Real Sociedad Española de Química, RSEQ). He has received the award for his paper “Do carbon nano?onions behave as nanoscopic Faraday cages? A comparison
The journal Organometallics features on its front cover the recently published article “Well-Defined Aryl-Fe(II) Complexes in Cross-Coupling and C–H Activation Processes”. Iron embedded in a tetradentate N3C macrocyclic ligand scaffold allows the stabilization of valuable low-spin aryl-Fe(II) species, permitting the study of the intrinsic organometallic reactivity of these key intermediates in Fe-catalyzed cross-coupling and C-H
Density functional theory calculations unveil the mechanism of the original example of a base-metal-catalyzed synthesis of amides from alcohols and amines, generating H2 as a subproduct. Instead of a convoluted mechanism with the implication of dissociation of some ligand of the manganese catalyst, our DFT calculations describe a facile protocol, where the catalyst only produces
Recently, in collaboration with M. von Delius and co-workers from the Ulm University, a new paper was published by E. Ubasart, C. Fuertes-Espinosa, C. Garíca-Simón, L. Gómez, X. Ribas on a three-shell supramolecular complex enables the symmetry-mismatched chemo- and regioselective bis-functionalization of C60. The paper was recently published online in Nature Chemistry: E. Ubasart, O. Borodin,
Carles Fuertes won the Antoni de Martí i Franquès de Ciències Químiques award from the Institut d’Estudis Catalans – Societat Catalana de Química for the best PhD thesis in Chemistry in 2020. He did his PhD in the QBIS-CAT group of the Institute of Computational Chemistry and Catalysis (IQCC) under the supervision of Dr. Xavi Ribas
In a new study published in the Journal of the American Chemical Society, Dr. Marc Garcia-Borràs reports a joint computational and experimental study together with the groups of Prof. Frances Arnold (Caltech, USA) and Prof. Ken Houk (UCLA, USA) to characterize the mechanism and chemoselective formation of carbon–silicon bonds. This process occurs via carbene insertions into