JESÚS ANTONIO LUQUE URRUTIA

PERSONAL INVESTIGADOR EN FORMACIÓ (IF_UDG)

ORCID: 0000-0002-4695-5676

Scopus Author ID: 57194544760

Researcher ID: R-7359-2016

Àrea de coneixement : QUÍMICA FÍSICA

Grup de Recerca: Disseny i Modelatge de Reaccions Catalitzades per Metalls de Transició

Informació de contacteMIMO
Departament de Química
C/ Del Bosc Nº 15
972478435
jesusantonio.luque(a)udg.edu

Conferències

New horizons in catalysis, from only calculations . (Second Science Slam). 24/11/2016. Girona. ESPANYA

Diphoshponate vs. Dicarboxylate ligands on Ru-based wàter oxidation catalysts . (IQCC Exchange of work fields). 14/06/2017. Girona. ESPANYA

Visitor . (XXXIII Annual Meeting of the Reference Network in Theoretical and Computational Chemistry). 05/07/2017. Tarragona. ESPANYA

Visitor . (New trends in computational chemistry for industry applications). 03/08/2018. Barcelona. ESPANYA

High performance computing for Fullerene-based chemistry . (Jornada de presentació de la nova infraestructura de càlcul (CSUC)). 13/12/2018. Barcelona. ESPANYA

The influence of the pH on the reaction mechanism of Water Oxidation by a Ru(bda) catalyst . (IQCC Exchange of workfields). 27/02/2019. Girona. ESPANYA

Mechanism of the Manganese-Pincer Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols . (III Jornades d'Investigadors Predoctorals de la Universitat de Girona (JoDoc 2019)). 28/02/2019. Girona. ESPANYA

Mechanism of the Manganese-Pincer Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols . (IQCC Forum). 23/07/2019. Girona. ESPANYA

Presented video: https://www.youtube.com/watch?v=qCq5jzAUEI4& . (Thesis in 4 minutes contest). 10/04/2019. Girona. ESPANYA

Què fa un investigador en química computacional? . (Xerrada dirigida als estudiants de batxillerat per la Nit de la Recerca). 27/11/2020. Girona. ESPANYA

Estades a Centres de Recerca

Chemicum. Helsinki. FINLÀNDIA. 2017 (4 Dies) . Winter School in Theoretical Chemistry: Molecular Energy . Doctorand

Institut des sciences du calcul et des données. Roscoff. FRANÇA. 2018 (1 Mesos) . Summer school in Scientific Trends at the Interfaces Mathematics - Chemistry - High Performance Computing . Doctorand

Universidad de Oviedo. Oviedo. ESPANYA. 2018 (3 Dies) . School on Quantum Chemical Topology . Doctorand

King Abdullah University of Science and Technology. Thuwal. ARÀBIA SAUDITA. 2020 (4 Mesos) . Estada a l'estranger per a la menció internacional del doctorat. Projectes sobre coure i data analysis. . Doctorand

Formació acadèmica

Degree in Chemistry . Universitat de Girona . 07/12/2015 . (Diplomatura / Llicenciatura / Grau)

Master in Advanced Catalysis and Molecular Modeling (MACMOM) . Universitat de Girona . 12/12/2016 . (Màster Oficial)

Publicacions en revistes

Meconi, G. M., Vummaleti, S. V. C.; Luque-Urrutia, J. A.; Belanzoni, P.; Nolan, S. P.; Jacobsen, H.; Cavallo, L.; Solà, M.; Poater, A. (2017). Mechanism of the Suzuki-Miyaura Cross-Coupling reaction mediated by [Pd(NHC)(allyl)Cl] precatalysts. Organometallics, 36(11), pp. 2088 - 2095 . Repositori Institucional . ISSN: 0276-7333

Luque-Urrutia, Jesús A.; Poater, Albert (2017). The fundamental noninnocent role of water for the hydrogenation of nitrous oxide by PNP pincer Ru-based catalysts. Inorganic Chemistry, 56(23), pp. 14383 - 14387 . Repositori Institucional . ISSN: 0020-1669

Jesús Antonio Luque-Urrutia; Martí Gimferrer; Èric Casals-Cruañas; Albert Poater (2017). In silico switch from second to first-row transition metals in olefin metathesis: from Ru to Fe and from Rh to Co. Catalysts, 7(12), pp. 389 - 401 . Repositori Institucional . ISSN: 2073-4344

Jesús A. Luque-Urrutia; Miquel Solà; David Milstein; Albert Poater (2019). Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols. Journal of the American Chemical Society, 141(6), pp. 2398 - 2403 . Repositori Institucional . ISSN: 0002-7863

Judit Masdemont: Jesús A. Luque-Urrutia; Martí Gimferrer; David Milstein; Albert Poater (2019). Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst. ACS Catalysis, 9(3), pp. 1662 - 1669 . https://doi.org/10.1021/acscatal.8b04175 . ISSN: 2155-5435

Jesús Antonio Luque-Urrutia, Miquel Solà i Puig, Albert Poater Teixidor (2019). The Influence of the pH on the Reaction Mechanism of Water Oxidation by a Ru(bda) catalyst. Catalysis Today . https://doi.org/10.1016/j.cattod.2019.12.005 . ISSN: 0920-5861

Jesús Antonio Luque Urrutia; Albert Poater; Miquel Solà (2020). Do Carbon Nano‐onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240. Chemistry-A European Journal, 26(4), pp. 804 - 808 . Repositori Institucional . ISSN: 0947-6539

Luque-Urrutia, J. A.; Kamdar, J. M.; Grotjahn, D. B.;.;Solà, M.; Poater, A. (2020). Understanding the Performance of a Bisphosphonate Ru catalyst for Water Oxidation Catalysis. Dalton Transactions, 49, pp. 14052 - 14060 . Repositori Institucional . ISSN: 1477-9226

Wuttichai Natongchai; Jesús Antonio Luque-Urrutia; Chalida Phungpanya; Miquel Solà; Valerio D'Elia; Albert Poater; Hendrik Zipse (2020). Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations. Organic Chemistry Frontiers . https://doi.org/10.1039/d0qo01327g . ISSN: 2052-4129