Perfil (CV) del personal docente investigador

Artículos

• Ferrer, Maxime; Munarriz, Julen; Stuyver, Thijs; Laplaza, Ruben. The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?. CHEMISTRY (WEINHEIM). 2026. DOI: 10.1002/chem.71022
  
  
• Moral, Silvia Del; Barrena-Espés, Daniel; Munarriz, Julen; Lehmann, Matthias; Romero, Pilar; Serrano, José Luis. Decoding Heptazine Architectures: From Molecular Association to Structural Insight. CHEMISTRY (WEINHEIM). 2026. DOI: 10.1002/chem.71350
  
  
• Vidal, Lucía; Gonzalo, Jorge; Keshtkar, Noushin; Polo, Víctor; Munárriz, Julen; Echeverría, Jorge. Exploring the interaction of alkali metal cations with the tetramethylborate anion. MOLECULAR PHYSICS. 2026. DOI: 10.1080/00268976.2025.2569637
  
  
• Poves-Ruiz, Isabel; Sánchez-Page, Beatriz; Jiménez, M. Victoria; Gallegos, Miguel; Munarriz, Julen; Passarelli, Vincenzo; Pérez-Torrente, Jesús J. Mechanistic Insights on the β-(Z) alkyne hydrosilylation by a NHC-based Cp*Rh(III) catalyst: from catalyst design to an alternative model for H-Si activation. JOURNAL OF CATALYSIS. 2026. DOI: 10.1016/j.jcat.2026.116721
  
  
• Gonzalo, Jorge; Munárriz, Julen; Martín Pendás, Angel; Echeverría, Jorge. Collective Interactions in Ion Pairs. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2026. DOI: 10.1002/jcc.70408
  
  
• García-Abellán, Susana; Gonzalo, Jorge; Pérez-García, Andrea; Casado, Miguel A.; García-Orduña, Pilar; Passarelli, Vincenzo; Munárriz, Julen; Iglesias, Manuel. Hemilability-controlled reactivity and hydride-mediated activation in Mn(I)-catalysed dehydrogenative Si–O bond formation. JOURNAL OF CATALYSIS. 2026. DOI: 10.1016/j.jcat.2026.116954
  
  
• Barrena-Espés, Daniel; Polo, Victor; Echeverría, Jorge; Martín Pendás, Ángel; Munárriz, Julen. Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors. INORGANIC CHEMISTRY. 2025. DOI: 10.1021/acs.inorgchem.5c03268
  
  
• García-Abellán, Susana; Pérez-García, Andrea; Barrena-Espés, Daniel; Casado, Miguel A.; Munarriz, Julen; Passarelli, Vincenzo; Iglesias, Manuel. Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenation. INORGANIC CHEMISTRY. 2025. DOI: 10.1021/acs.inorgchem.5c03962
  
  
• Gómez-España, Alejandra; Padilla, Marina; Martínez de Morentin, Aitor; García-Orduña, Pilar; Huertos, Miguel A.; Munarriz, Julen; Fernández-Alvarez, Francisco J. Rhodium(III)-NSi Catalyzed Styrene Hydrosilylation: Evidence of the Hemilabile Character of NSi-Type Ligands. CHEMISTRY (WEINHEIM). 2025. DOI: 10.1002/chem.202404657
  
  
• Barrena-Espés, Daniel; Martín Pendás, Ángel; Riedel, Sebastian; Pérez-Bitrián, Alberto; Munárriz, Julen. Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group. INORGANIC CHEMISTRY. 2025. DOI: 10.1021/acs.inorgchem.4c04603
  
  
• Luque-Gómez, Ana; Barrena-Espés, Daniel; García-Orduña, Pilar; Pérez-García, Andrea; Casado, Miguel A.; Munarriz, Julen; Iglesias, Manuel. A Homobimetallic Frustrated Lewis Pair Cobalt Catalyst for the Methanolysis of Hydrosilanes. ANGEWANDTE CHEMIE (INTERNATIONAL ED.). 2025. DOI: 10.1002/anie.202513522
  
  
• Pérez-Bitrián, Alberto; Munárriz, Julen; Krause, Konstantin B.; Schlögl, Johanna; Hoffmann, Kurt F.; Sturm, Johanna S.; Hadi, Amiera N.; Teutloff, Christian; Wiesner, Anja; Limberg, Christian; Riedel, Sebastian. Questing for homoleptic mononuclear manganese complexes with monodentate O-donor ligands. CHEMICAL SCIENCE. 2024. DOI: 10.1039/d4sc00543k
  
  
• Lavroff, Robert H.; Munarriz, Julen; Dickerson, Claire E.; Munoz, Francisco; Alexandrova, Anastassia N. Chemical bonding dictates drastic critical temperature difference in two seemingly identical superconductors. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2024. DOI: 10.1073/pnas.2316101121
  
  
• Velasquez, Juan D.; Keshtkar, Noushin; Polo, Víctor; Munárriz, Julen; Echeverría, Jorge. Unveiling the Potential of Haloalkenes as Electron Density Acceptors. CRYSTAL GROWTH & DESIGN. 2024. DOI: 10.1021/acs.cgd.4c00538
  
  
• Vidal, Lucía; Barrena-Espés, Daniel; Echeverría, Jorge; Munárriz, Julen; Pendás, Ángel Martín. Deciphering pyramidanes: a quantum chemical topology approach. CHEMPHYSCHEM. 2024. DOI: 10.1002/cphc.202400329
  
  
• Barrena-Espés, Daniel; Munárriz, Julen; Martín Pendás, Ángel. How electrons still guard the space: Electron number distribution functions based on QTAIMnELF intersections. JOURNAL OF CHEMICAL PHYSICS. 2024. DOI: 10.1063/5.0199318
  
  
• Pérez-Bitrián, Alberto; Munárriz, Julen; Sturm, Johanna S.; Wegener, Daniel; Krause, Konstantin B.; Wiesner, Anja; Limberg, Christian; Riedel, Sebastian. Further Perspectives on the Teflate versus Fluoride Analogy: The Case of a Co(II) Pentafluoroorthotellurate Complex. INORGANIC CHEMISTRY. 2023. DOI: 10.1021/acs.inorgchem.3c01730
  
  
• Barrena Espés, Daniel; Boneta, Sergio; Polo, Victor; Munárriz, Julen. Exploring the potential energy surface of Pt6 sub-nano clusters deposited over graphene. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2023. DOI: 10.3390/ijms24010870
  
  
• García-Abellán, Susana; Barrena-Espés, Daniel; Munarriz, Julen; Passarelli, Vincenzo; Iglesias, Manuel. Cobalt-catalysed nucleophilic fluorination in organic carbonates. DALTON TRANSACTIONS. 2023. DOI: 10.1039/d3dt00731f
  
  
• Martín Pendás, Ángel; Francisco, Evelio; Suárez, Dimas; Costales, Aurora; Díaz, Natalia; Munárriz, Julen; Rocha-Rinza, Tomás; Guevara-Vela, José Manuel. Atoms in molecules in real space: a fertile field for chemical bonding. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2023. DOI: 10.1039/d2cp05540f
  
  
• Munarriz, Julen; Zhang, Zisheng; Sautet, Philippe; Alexandrova, Anastassia N. Graphite-supported ptn cluster electrocatalysts: major change of active sites as a function of the applied potential. ACS CATALYSIS. 2022. DOI: 10.1021/acscatal.2c04643
  
  
• Zhang, Zisheng; Zandkarimi, Borna; Munarriz, Julen; Dickerson, Claire E.; Alexandrova, Anastassia N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis. CHEMCATCHEM. 2022. DOI: 10.1002/cctc.202200345
  
  
• Menéndez-Herrero, María; Munárriz, Julen; Francisco, Evelio; Martín Pendás, Ángel. Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules. JOURNAL OF CHEMICAL PHYSICS. 2022. DOI: 10.1063/5.0089438
  
  
• Landeros-Rivera, Bruno; Gallegos, Miguel; Munárriz, Julen; Laplaza, Rubén; Contreras-García, Julia. New venues in electron density analysis. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2022. DOI: 10.1039/d2cp01517j
  
  
• González-Lainez, M.; Gallegos, M.; Munárriz, J.; Azpiroz, R.; Passarelli, V.; Jiménez, M. V.; Pérez Torrente, J. J. Copper-catalyzed azide-alkyne cycloaddition (CuAAC) by functionalized NHC-based polynuclear catalysts: scope and mechanistic insights. ORGANOMETALLICS. 2022. DOI: 10.1021/acs.organomet.2c00246
  
  
• Munárriz, Julen; Gallegos, Miguel; Contreras-García, Julia; Martín Pendás, Ángel. Energetics of Electron Pairs in Electrophilic Aromatic Substitutions. MOLECULES. 2021. DOI: 10.3390/molecules26020513
  
  
• Luque Gómez A.; García Abellán S.; Munarriz J.; Polo Ortiz V.; Passarelli V.; Iglesias Alonso M. Impact of Green Cosolvents on the Catalytic Dehydrogenation of Formic Acid: The Case of Iridium Catalysts Bearing NHC-phosphane Ligands. INORGANIC CHEMISTRY. 2021. DOI: 10.1021/acs.inorgchem.1c02132
  
  
• González, L.; Graus, S.; Gaspar, B.; Espasa, S.; Velázquez-Campoy, A.; Munarriz, J.; Serrano, J.L.; Tejedor, R.M.; Uriel, S. Interplay between non-covalent interactions in 1D supramolecular polymers based on 1, 4-bis(iodoethynyl)benzene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2021. DOI: 10.1039/d0cp05917j
  
  
• Yepes, Diana; Munarriz, Julen; L’anson, Daniel; Contreras-Garcia, Julia; Jaque, Pablo. Real-space approach to the reaction force: understanding the origin of synchronicity/nonsynchronicity in multibond chemical reactions. JOURNAL OF PHYSICAL CHEMISTRY A. 2020. DOI: 10.1021/acs.jpca.9b10508
  
  
• Munarriz, Julen; Robinson, Paul J.; Alexandrova, Anastassia N. Towards a Single Chemical Model for Understanding Lanthanide Hexaborides. ANGEWANDTE CHEMIE (INTERNATIONAL ED.). 2020. DOI: 10.1002/anie.202010638
  
  
• Li, Yolanda L.; Zee, Chih-Te; Lin, Janice B.; Basile, Victoria M.; Muni, Mit; Flores, Maria D.; Munárriz, Julen; Kaner, Richard B.; Alexandrova, Anastassia N.; Houk, K. N.; Tolbert, Sarah H.; Rubin, Yves. Fjord-Edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2020. DOI: 10.1021/jacs.0c07657
  
  
• Robinson, Paul J.; Munarriz, Julen; Valentine, Michael E.; Granmoe, Austin; Drichko, Natalia; Chamorro, Juan R.; Rosa, Priscila F.; Mcqueen, Tyrel M.; Alexandrova, Anastassia N. Dynamical bonding driving mixed valency in a metal boride. ANGEWANDTE CHEMIE (INTERNATIONAL ED.). 2020. DOI: 10.1002/anie.202000945
  
  
• Sánchez-Page, B.; Munarriz, J.; Jiménez, M.V.; Pérez-Torrente, J.J.; Blasco, J.; Subias, G.; Passarelli, V.; Álvarez, P. ß-(Z) Selectivity Control by Cyclometalated Rhodium(III)-Triazolylidene Homogeneous and Heterogeneous Terminal Alkyne Hydrosilylation Catalysts. ACS CATALYSIS. 2020. DOI: 10.1021/acscatal.0c03295
  
  
• Puerta-Oteo, R.; Munarriz, J.; Polo, V.; Jiménez, M.V.; Pérez-Torrente, J.J. Carboxylate-Assisted ß-(Z) Stereoselective Hydrosilylation of Terminal Alkynes Catalyzed by a Zwitterionic Bis-NHC Rhodium(III) Complex. ACS CATALYSIS. 2020. DOI: 10.1021/acscatal.0c01582
  
  
• Luque, A.; Iturmendi, A.; Rubio-Pérez, L.; Munárriz, J.; Polo, V.; Passarelli, V.; Iglesias, M.; Oro, L.A. Iridium catalysts featuring amine-containing ligands for the dehydrogenation of formic acid. JOURNAL OF ORGANOMETALLIC CHEMISTRY. 2020. DOI: 10.1016/j.jorganchem.2020.121259
  
  
• Zandkarimi, Borna; Gorey, Timothy J.; Li, Guangjing; Munarriz, Julen; Anderson, Scott L.; Alexandrova, Anastassia N. Alloying with Sn Suppresses Sintering of Size-Selected Subnano Pt Clusters on SiO2 with and without Adsorbates. CHEMISTRY OF MATERIALS. 2020. DOI: 10.1021/acs.chemmater.0c02926
  
  
• Munárriz, J.; Laplaza, R.; Martín Pendás, A.; Contreras-García, J. A first step towards quantum energy potentials of electron pairs. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019. DOI: 10.1039/c8cp07509c
  
  
• Ojeda-Amador, A.I.; Munarriz, J.; Alamán-Valtierra, P.; Polo, V.; Puerta-Oteo, R.; Jiménez, M.V.; Fernández-Alvarez, F.J.; Pérez-Torrente, J.J. Mechanistic insights on the functionalization of CO2 with amines and hydrosilanes catalyzed by a Zwitterionic iridium carboxylate-functionalized bis-NHC catalyst. CHEMCATCHEM. 2019. DOI: 10.1002/cctc.201901687
  
  
• Munarriz, Julen; Calatayud, Mónica; Contreras-Garcia, Julia. Valence-Shell Electron-Pair Repulsion Theory Revisited: An Explanation for Core Polarization. CHEMISTRY (WEINHEIM). 2019. DOI: 10.1002/chem.201902244
  
  
• Sharpe, R.; Munarriz, J.; Lim, T.; Jiao, Y.; Niemantsverdriet, J.W.; Polo, V.; Gracia, J. Orbital Physics of Perovskites for the Oxygen Evolution Reaction. TOPICS IN CATALYSIS. 2018. DOI: 10.1007/s11244-018-0895-4
  
  
• Gracia, J.; Sharpe, R.; Munarriz, J. Principles determining the activity of magnetic oxides for electron transfer reactions. JOURNAL OF CATALYSIS. 2018. DOI: 10.1016/j.jcat.2018.03.012
  
  
• Minarriz, J.; Velez, A.; Casado , M. A.; Polo, V. Understanding the Reaction Mechanism of the Oxidative Addition of Ammonia by (PXP)Ir(I) Complexes: The role of the X group. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2018. DOI: 10.1039/C7CP07453K
  
  
• Iturmendi, Amaia; Iglesias, Manuel; Munarriz, Julen; Polo, Víctor; Passarelli, Vicenzo; Perez-Torrente, Jesús J.; Oro, Luis A. A highly efficient Ir-catalyst for the solventless dehydrogenation of formic acid: the key role of an N-heterocyclic olefin. GREEN CHEMISTRY. 2018. DOI: 10.1039/c8gc02794c
  
  
• Munárriz, J.; Laplaza, R.; Polo, V. A bonding evolution theory study on the catalytic Noyori hydrogenation reaction. MOLECULAR PHYSICS. 2018. DOI: 10.1080/00268976.2018.1542168
  
  
• Munarriz, J.; Polo, V.; Gracia, J. On the Role of Ferromagnetic Interactions in Highly Active Mo-Based Catalysts for Ammonia Synthesis. CHEMPHYSCHEM. 2018. DOI: 10.1002/cphc.201800633
  
  
• Munárriz, J.; Rabuffetti, F.A.; Contreras-García, J. Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions. CRYSTAL GROWTH & DESIGN. 2018. DOI: 10.1021/acs.cgd.8b01105
  
  
• Rubio-Pérez, L.; Iglesias, M.; Munárriz, J.; Polo, V.; Passarelli, V.; Pérez-Torrente, J.J.; Oro, L.A. A well-defined NHC-Ir(III) catalyst for the silylation of aromatic C-H bonds: Substrate survey and mechanistic insights. CHEMICAL SCIENCE. 2017. DOI: 10.1039/c6sc04899d
  
  
• González, Lucía; Tejedor, Rosa María; Royo, Eva; Gaspar, Blanca; Munárriz, Julen; Chanthapally, Anjana; Serrano, José Luis; Vittal, Jagadese J.; Uriel, Santiago. Two-dimensional arrangements of bis(haloethynyl)benzenes combining halogen and hydrogen interactions. CRYSTAL GROWTH & DESIGN. 2017. DOI: 10.1021/acs.cgd.7b00690
  
  
• Iturmendi, Amaia; Iglesias, Manuel; Munárriz, Julen; Polo, Víctor; Pérez-Torrente, Jesús J.; Oro, Luis A. Efficient preparation of carbamates by Rh-catalysed oxidative carbonylation: Unveiling the role of the oxidant. CHEMICAL COMMUNICATIONS. 2017. DOI: 10.1039/c6cc09133d
  
  
• Gracia, J.; Munarriz, J.; Polo, V.; Sharpe, R.; Jiao, Y.; Niemantsverdriet, J.W.H.; Lim, T. Analysis of the Magnetic Entropy in Oxygen Reduction Reactions Catalysed by Manganite Perovskites. CHEMCATCHEM. 2017. DOI: 10.1002/cctc.201700302
  
  
• Iturmendi, Amaia; García, Nestor; Jaseer, E.A; Munárriz, Julen; Sanz Miguel, Pablo J.; Polo, Victor; Iglesias, Manuel; Oro, Luis A. N-Heterocyclic olefins as ancillary ligands in catalysis: A study of their behaviour in transfer hydrogenation reactions. DALTON TRANSACTIONS. 2016. DOI: 10.1039/c6dt02571d
  
  
• Lázaro,Guillermo; Fernández-Alvarez, Francisco J.; Munárriz, Julen; Polo, Víctor; Iglesias, Manuel; Pérez-Torrente, Jesús J.; Oro, Luis A. Orthometallation of N-substituents at the NHC ligand of [Rh(Cl)(COD)(NHC)] complexes: Its role in the catalytic hydrosilylation of ketones. CATALYSIS SCIENCE AND TECHNOLOGY. 2015. DOI: 10.1039/c4cy01556h
  
  
• Rubio-Pérez, Laura; Iglesias, Manuel; Munárriz, Julen; Polo, Víctor; Sanz Miguel, Pablo J.; Pérez-Torrente, Jesús J.; Oro, Luis A. A bimetallic iridium(ii) catalyst: [{Ir(IDipp)(H)}2][BF4]2 (IDipp = 1, 3-bis(2, 6-diisopropylphenylimidazol-2-ylidene)). CHEMICAL COMMUNICATIONS. 2015. DOI: 10.1039/c5cc03296b
  
  
• García, N.; Jaseer, E.A.; Munarriz, J.; Sanz Miguel, P.J.; Polo, V.; Iglesias, M.; Oro, L.A. An insight into transfer hydrogenation reactions catalysed by iridium(iii) bis-n-heterocyclic carbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2015. DOI: 10.1002/ejic.201500853
  
  
• Rubio-Pérez, L.; Iglesias, M.; Munárriz, J.; Polo, V.; Pérez-Torrente, J. J.; Oro, L. A. Efficient Rhodium-Catalyzed Multicomponent Reaction for the Synthesis of Novel Propargylamines. CHEMISTRY (WEINHEIM). 2015. DOI: 10.1002/chem.201502993
  
  

Capítulos

• Barrena-Espés, Daniel ; Jiménez-Grávalos, Fernando ; Munárriz, Julen; Martín Pendás, Ángel. A Survey of Contemporary Applications of Quantum Chemical Topology. STRUCTURE AND BONDING. 2025. DOI: http://dx.doi.org/10.1007/430_2025_99
  
  
• Munárriz Tabuenca, Julen ; Martín Pendás, Ángel ; Francisco, Evelio ; Costales, Aurora. Atoms in Molecules. EXPLORING CHEMICAL CONCEPTS THROUGH THEORY AND COMPUTATION. 2024. DOI: 10.1002/9783527843435
  
  
• Laplaza, Rubén ; Munárriz Tabuenca, Julen ; Contreras García, Julia. Chemical Information . CONCEPTUAL DENSITY FUNCTIONAL THEORY. TOWARDS A NEW CHEMICAL REACTIVITY THEORY. 2022. DOI: 10.1002/9783527829941
  
  

Proyectos

• Licencia de uso del software de cálculo mecanocuántico Turbomole 7.9. 26/11/25 - 31/12/25
  
  
• PID2024-159030NA-I00: De la Inteligencia Artificial a la Catálisis: Diseñando Nuevos Electrocatalizadores basados en Clústeres de Metales de Transición. 01/09/25 - 31/08/28
  
  
• JIUZ2023-CIE-10: Estudio computacional de catalizadores basados en agregados de metales de transición. 16/05/24 - 15/05/25
  
  
• E42_23R: Catálisis Homogénea por Compuestos Organometálicos. 01/01/23 - 31/12/25
  
  
• Topología Químico Cuántica y su Retroalimentación con el Aprendizaje Automático, la Teoría del Enlace Químico y la Catálisis. 01/09/22 - 31/08/25
  
  
• Química Teórica y Computacional-QTCOVI & QTCMAT. 01/01/21 - 31/08/23
  
  
• Topología Químico Cuántica como una ciencia aplicada: de la Teoría a la Modelización Biomolecular y los Materiales Avanzados. 23/11/20 - 30/09/22
  
  
• Size-Selected Sub-Nano Electrocatalysis 15/09/19 - 17/09/20
  
  
• From advancing of theory of chemical bonding to advanced cluster-based materials. 01/04/19 - 31/07/20
  
  
• GRUPO DE REFERENCIA CATÁLISIS HOMOGÉNEA POR COMPUESTOS ORGANOMETÁLICOS. 01/01/17 - 31/12/19
  
  
• Activación de NH3 y CO2 por complejos de rodio e iridio y su aplicación en el desarrollo de procesos catalíticos para la síntesis de compuestos de alto valor añadido. 01/01/16 - 31/12/18
  
  
• GRUPO CONSOLIDADO E07 CATÁLISIS HOMOGÉNEA POR COMPUESTOS ORGANOMETÁLICOS. 01/01/16 - 31/12/16
  
  

Dirección de proyectos fin de grado

• Diseño de catalizadores sostenibles guiado por la sinergia teoría-experimento. Universidad de Zaragoza. Sobresaliente. 21/07/26
  
  
• Estudio computacional de clústeres metálicos con potencial electrocatalítico mediante la combinación de DTF y aprendizaje automático. Universidad de Zaragoza. Matrícula de honor. 21/07/26
  
  
• Diseño computacional de catalizadores de cobre para la síntesis enantioselectiva de alcoholes. Universidad de Zaragoza. Matrícula de honor. 22/07/25
  
  
• Estudio computacional de sub-nanoclústers de Níquel. Universidad de Zaragoza. Sobresaliente. 01/07/24
  
  
• Estudio computacional de sistemas basados en sub-nanoclústeres metálicos. Universidad de Zaragoza. Matrícula de Honor. 14/09/23
  
  
• Estudio computacional del enlace químico en cristales moleculares. Universidad de Zaragoza. Sobresaliente. 23/09/22
  
  

Dirección de proyectos fin de master

• Diseño computacional de iniciadores de origen biológico en la formación de polímeros termoestables basados en resinas epoxi. Universidad de Zaragoza. Notable. 26/11/25
  
  
• Exploring the nature of bonding in pyramidanes through Quantum Chemical Topology. Universidad de Oviedo. Notable. 25/07/25
  
  
• Understanding transition-metal mediated processes through quantum chemical topology. Universitat Jaume I. Sobresaliente. 24/11/22
  
  
• Computational Study of N-H bond activation via phosphine-based tridentate pincer ligands. Universidad de Oviedo. Sobresaliente. 26/07/26
  
  

Otras direcciones

• Estudios computacionales de sistemas catalíticos basados en metales de transición. Universidad de Zaragoza. 9,5. 05/07/23. Trabajo conducente a obtención de DEA
  
  
• Estudio computacional del límite de las interacciones no covalentes en cristales moleculares. Universidad de Zaragoza. 10. 04/03/26. Trabajo conducente a obtención de DEA
  
  

Participaciones en congresos

• 5th European Symposium on Chemical Bonding Participativo - Ponencia oral (comunicación oral). From Chemical Bonding to Transition-Metal Based Catalysis. Bruselas. 08/09/26
  
  
• XX International Conference on Theoretical Aspects of Catalysis. Participativo - Ponencia oral (comunicación oral). Novel Mechanisms for Hydrogen Transfer Reactions Catalyzed by Earth-Abundant Complexes. Delft. 06/07/26
  
  
• 14th Electronic Structure, Principles and Applications conference (ESPA2026). Participativo - Ponencia oral (comunicación oral). Modelling ORR Electrocatalysts Based On Pt Under Realistic Conditions. Salamanca. 30/06/26
  
  
• XIII National Conference BIFI 2026. Participativo - Ponencia oral (comunicación oral). Modelling Pt Sub-Nanocluster Electrocatalysts under Realistic Conditions. Zaragoza. 14/01/26
  
  
• International Conference on Chemical Bonding. Participativo - Ponencia oral (comunicación oral). A Statistical Interpretation of Chemical Bonding. Lihue. 26/08/25
  
  
• ACS Fall 2025. Participativo - Ponencia oral (comunicación oral). Exploring the Electronic Structure of Extremely Electronegative Systems: The Case of the Pentafluoroorthotellurate Group. Washington D. C. 18/08/25
  
  
• ACS Fall 2025. Participativo - Ponencia oral (comunicación oral). Mechanistic Insights into Homobimetallic FLP-Type Cobalt Catalysts for Hydrosilane Methanolysis. Washington D. C. 18/08/25
  
  
• 27th Winter Fluorine Conference. Participativo - Ponencia oral (comunicación oral). A Quantum Chemical Topology Perspective on Teflate – Fluoride Analogy. Tampa. 07/01/25
  
  
• XIX International Conference on Theoretical Aspects of Catalysis. Participativo - Ponencia oral (comunicación oral). A Quantum Chemical Topology perspective on Ammonia Fixation via Metal-Ligand Cooperation. Sevilla. 02/09/24
  
  
• 3rd International Conference on Noncovalent Interactions. Participativo - Ponencia oral (comunicación oral). Further insights on the teflate – fluoride analogy: A quantum chemical topology study. Belgrado. 17/06/24
  
  
• Electronic Structure Principles and Applications (ESPA 2024). Participativo - Ponencia oral (comunicación oral). A Quantum Chemical Topology perspective on the fluoride – teflate analogy. Tarragona. 03/06/24
  
  
• XXXIX Reunión Bienal de la Sociedad Española de Química. Participativo - Ponencia oral (comunicación oral). Exploring the role of the applied potential in Ptn-based sub-nano clusters deposited over carbon-based supports. Zaragoza. 25/06/23
  
  
• 19th International Conference on Density Functional Theory and its Applications. Participativo - Póster. Drawing Curly Arrows on N-H Activation by Ru-Based Complexes via Metal-Ligand Cooperation. Bruselas. 28/08/22
  
  
• XXXVIII REUNIÓN BIENAL DE LA SOCIEDAD ESPAÑOLA DE QUÍMICA. Participativo - Póster. Understanding the Electronic Features that govern N–H activation of Amines via Metal-ligand Cooperation by Ru-complexes. Granada. 23/06/22
  
  
• 12TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS. Participativo - Póster. Exploring non-classical reaction pathways in selective catalytic hydrosilylation reactions. Vigo. 21/06/22
  
  
• Seaborg Symposium. Participativo - Póster. A Chemical Bonding Model for Understanding Lanthanide Hexaborides. Los Angeles. 23/11/19
  
  
• IX National Conference BIFI 2019. Participativo - Ponencia oral (comunicación oral). The Role of Magnetic Interactions in Perovskite-Catalysed Electron Transfer Reactions. Zaragoza. 30/01/19
  
  
• 8a Jornada de Jóvenes Investigadores (Química y Física) de Aragón. Participativo - Póster. Magnetic Interactions Meet Catalyst Design. Zaragoza. 22/11/18
  
  
• Second European Symposium on Chemical Bonding, ESCB2. Participativo - Ponencia oral (comunicación oral). Valence shell electron pair repulsion theory extended to core electrons. Oviedo. 03/09/18
  
  
• 7th Workshop on Theoretical Chemistry and Computational Modelling. Participativo - Ponencia oral (comunicación oral). Noncovalent Interactions as a tool for understanding Structure of Bimetallic Fluorinated Hybrid Crystals. Toledo. 20/07/18
  
  
• 11th Congress on Electronic Structure: Principles and Applications (ESPA 2018). Participativo - Póster. Topology as a tool for constructing energy models. Toledo. 17/07/18
  
  
• 16th International Congress on Quantum Chemistry. Participativo - Póster. Energy Models from Valence Shell Electron Pair Repulsion. Menton. 18/06/18
  
  
• 11th European Conference on Theoretical Chemistry and Computational Modelling. Participativo - Póster. Tuning electronic factors controlling oxidative addition of ammonia N-H bond to Ir(I) PXP pincer complexes. Barcelona. 04/09/17
  
  
• 11th Triennial Congress on the World Association of Theoretical and Computational Chemists. Participativo - Póster. Computationally guided design of transition metal PXP pincer complexes for NH3 fixation. Munich. 27/08/17
  
  
• 7a Jornada de Jóvenes Investigadores (Química y Física) de Aragón. Participativo - Ponencia oral (comunicación oral). Estudio mecanístico de nuevos catalizadores de Ir(III)-NHC para sililación selectiva de enlaces C-H. Zaragoza. 24/11/16
  
  
• XXXIV Congress of the Organometallic Chemistry Specialized Group of the Real Sociedad Española de Química. Participativo - Póster. Influence of N-Heterocyclic Olefins in Catalytic Hydrogen. Girona. 07/09/16
  
  
• ESPA2016: 10th Congress on Electronic Structure: Principles and Applications. Participativo - Póster. A mechanistic study of the a-hidrosilylation of terminal alkynes catalysed by bis-NHC carbene Rh(III) catalysts. Castellon. 28/06/16
  
  
• 5th Workshop on Theoretical Chemistry and Computational Modelling. Participativo - Ponencia oral (comunicación oral). Understanding the selectivity of a-hidrosilylation of terminal alkynes catalyzed by bis-NHC carbene Rh, Ir complexes: A DFT theoretical study. Castellón 27/06/16
  
  
• 9th Congress on Electronic Structure: Principles and Applications 2014. Participativo - Póster. A mechanistic Study on the hydrosilylation of phenylacetylene catalysed by Ir complex. Badajoz. 02/07/14
  
  

Estancias

• Laboratoire de Chimie Théorique, Sorbonne Université. París. Francia. 01/07/23 - 31/07/23
  
  
• Laboratoire de Chimie Théorique, Sorbonne Université. París. Francia. 01/06/22 - 31/07/22
  
  
• Laboratoire de Chimie Théorique, Sorbonne Université. París. Francia. 09/04/18 - 08/07/18
  
  
• Laboratoire de Chimie Théorique, Sorbonne Université. París. Francia. 01/05/17 - 31/07/17
  
  
• KU Leuven. Lovaina. Bélgica. 01/03/16 - 01/06/16
  
  

UNIZAR teaching activity

• Métodos teóricos en sólidos y superficies. Máster Universitario en Química Teórica y Modelización Computacional. During academic year 2026-27
  
  
• Química física II. Graduado en Química. From the 2025-26 course to the 2026-27 course
  
  
• Laboratorio de química. Graduado en Química. From the 2023-24 course to the 2026-27 course
  
  
• Simulación de biomoléculas. Máster Universitario en Biofísica y Biotecnología Cuantitativa / Master in Biophysics and Quantitati. From the 2023-24 course to the 2026-27 course
  
  
• Espectroscopia y propiedades moleculares. Graduado en Química. From the 2023-24 course to the 2024-25 course
  
  
• Química física I. Graduado en Química. From the 2023-24 course to the 2024-25 course
  
  
• Introducción al laboratorio químico. Graduado en Química. During academic year 2023-24
  
  
• Química. Graduado en Física. During academic year 2023-24
  
  
• Química. Programa conjunto en Física-Matemáticas (FisMat). During academic year 2023-24
  
  
• Química física II. Graduado en Química. During academic year 2023-24
  
  
• Química. Graduado en Física. During academic year 2018-19
  
  
• Química. Programa conjunto en Física-Matemáticas (FisMat). During academic year 2018-19
  
  
• Química física II. Graduado en Química. From the 2016-17 course to the 2018-19 course
  
  
• Introducción al modelado molecular. Graduado en Química. During academic year 2016-17
  
  
• Química física I. Graduado en Química. During academic year 2016-17
  
  

Docencia no UNIZAR

• Profundización en los métodos de la química teórica. Máster Europeo en Química Teórica y Modelización Computacional. Universidad de Oviedo. 01/09/2022 - 31/08/2026
  
  
• Química. Graduado o Graduada en Ingeniería Civil. Universidad de Oviedo. 01/09/2021 - 31/08/2023
  
  
• Química física I. Graduado o Graduada en Química. Universidad de Oviedo. 20/09/2020 - 31/08/2023
  
  
• Experimentación en química física I. Graduado o Graduada en Química. Universidad de Oviedo. 20/09/2020 - 31/08/2023
  
  
• Termodinámica y cinética. Biotecnología. Universidad de Oviedo. 20/09/2020 - 31/08/2023