Categoría: News

On September 9-11th Gabriel Aullón and Jesús Jover attended the European Colloquium on Inorganic Reaction Mechanisms 2024. This meeting, held in the beautiful Toulouse, gathered researchers interested on coordination, bioinorganic and organometallic  chemistry, physico-chemical methods, kinetics, catalysis, energy and surface

On July 11th Rafa defended his Master’s Thesis work within the Master in Applied Materials Chemistry program of the Universitat de Barcelona. Rafael’s work is focused on the computational analysis of copper(I)-catalyzed trifluoromethylation of O-benzoylhydroxylamines with TMSCF3, for which the

On July 10th Patri presented her Master’s Thesis work within the Master in Applied Materials Chemistry program of the Universitat de Barcelona. Patri’s work, cosupervised by Prof. Carolina Sañudo, consists of preparing new Cu(I)-MOF structures with potential applications as homogeneous/heterogeneous

On July 4th Zarko presented his Master’s Thesis work within the Erasmus Mundus Joint Master Degree (EMJMD) in Theoretical Chemistry and Computational Modelling (TCCM). Fantastic results and great presentation.Zarko’s work explores the potential of Transfer Learning to predict the experimental

The work from Zarko Ivkovic, corresponding the developments achieved during his Master’s thesis in collaboration with the group of Prof. Jeremy Harvey, has been uploaded to ChemRxiv. In this publication we explore the potential of Transfer Learning techniques, based on

On Friday 28th of June, Jennifer Astray presented her Final Degree Project (TFG). Her work, supervised by Profs. Gabriel Aullón and Ramón Bosque, consisted of extensiver bibliographical research about Negishi and Kumada carbon-carbon coupling reactions catalyzed by transition metal complexes.

Our contribution to volume 84 of «Advances in Inorganic Chemistry», featuring the work of Spanish community, has been accepted. In this work, we explore the effects of varying the metal center (Pd, Ni and Cu) and the ligand (phosphanes and

Jesús Jover presented some research of our group at the Electronic Structure Principles and Applications (ESPA 2024) meeting on June 6th. The talk entitled: «Exploring the landscape in copper(I)-catalyzed oxidative addition of aryl and alkyl bromides», shows our computational studies

Jesús Jover presented about the computational exploration of oxidative addition in copper(I)-catalyzed reaction at QIES24. This meeting, the XX Reunión Bienal del Grupo Especializado de Química Inorgánica y XIV Reunión Bienal del Grupo Especializado de Química del Estado Sólido de

On January 2024 the Computational Inorganic Chemistry group has been recognized as an independent research unit within the Inorganic Chemistry section of the Universitat de Barcelona. This group brings together three researchers (Jesús Jover, Gabriel Aullón and Ramón Bosque) from