Postdoctoral Fellow
Research group | UiO Computational Catalysis
Main supervisor | David Balcells
Co-supervisor | -
Affiliation | Hylleras Centre for Quantum Molecular Sciences
Contact | miguelg@uio.no
Short bio
I obtained my Bachelor's Degree in Chemistry and my Master's Degree in Advanced Studies in Chemistry at the University of Seville, Spain, under the supervision of Prof. Agustín Galindo, working on the synthesis of copper and nickel complexes active in the oxidation of alcohols under standard conditions. Following this, I completed my Ph.D. at the University of Castilla-La Mancha, Spain, under the supervision of Prof. Agustín Lara and Prof. José Antonio Castro, earning a cum laude distinction for my work on the development of aluminum and zinc complexes for the synthesis of cyclic carbonates and polyethers using CO?.
After a brief experience in industry, working for Eurotex (Viso del Alcor, Spain) and Eurofins Villapharma (Murcia, Spain), I returned to academia with a postdoctoral contract at the University of Zaragoza (Spain) in the group of Prof. Miguel ?ngel Esteruelas, where I worked on the development of iridium complexes for organic light-emitting diodes. I was then awarded a Margarita Salas Fellowship to work in Prof. Jesús Campos' group, focusing on the synthesis of new Transition Metal-Only Frustrated Lewis Pairs and the mechanistic study of small molecule activation. Additionally, I recently completed a Master's Degree in Teacher Training for Secondary Education, Vocational Training, and Language Teaching.
Currently, with a DSTrain MSCA fellowship, I have joined the University of Oslo to gain expertise in data science applied to chemistry and to work on my project #CO2FLAMEL.
Research interests and hobbies
My main academic interests include mechanistic studies, the application of machine learning for predicting chemical activity, and catalysis for the activation of relevant molecules such as CO?.
In my free time, I enjoy role-playing games, board and console games, fantasy literature, and science fiction movies. Of course, I also love spending time with my family.
DSTrain project
Deciphering CO2 Activation with Frustrated Lewis Pairs containing Transition Metals: A Machine Learning Approach. #CO2FLAMEL
In the context of escalating greenhouse gas emissions and the urgent need for sustainable solutions, CO2 emerges as a focal point due to its status as a primary contributor to global warming. The proposal meticulously outlines the imperative of CO2 activation and conversion into value-added products as a pivotal strategy in combating climate change. While acknowledging the challenges posed by CO2's inherent stability, the project sets out to explore the catalytic potential of Frustrated Lewis Pairs (FLPs) containing transition metals (TMs) as a promising avenue for CO2 transformation.
The proposal embarks on a multi-faceted approach, commencing with the construction of a comprehensive dataset comprising TM-containing FLPs through sophisticated computational simulations and density functional theory (DFT) calculations. Leveraging the vast chemical space and computational prowess, the project aims to elucidate the intricate mechanisms underlying CO2 activation and subsequent transformation into desirable chemical intermediates.
Central to the project's methodology is the integration of ML techniques with quantum chemistry, offering a novel paradigm for catalyst discovery and optimization. By harnessing the power of ML algorithms, the proposal seeks to expedite the identification of optimal catalyst candidates from an expansive dataset, thereby circumventing the laborious and resource-intensive experimental screening process.
Through a meticulously orchestrated series of interconnected work packages, the proposal aims to unravel the complexities of CO2 activation, delineate structure-activity relationships, and pave the way for the rational design of next-generation catalysts. Furthermore, the project underscores the pivotal role of computational predictions applied before experimental corroborations and advancing the field of catalysis.
In essence, CO2FLAMEL epitomizes a synergistic fusion of computational chemistry and machine learning methodologies aimed at addressing one of the most pressing environmental challenges of our time. With its innovative approach and interdisciplinary framework, the proposal holds immense promise in driving forward the frontiers of catalysis and sustainability, offering a beacon of hope in the quest for a greener, more sustainable future.
Publications
DSTrain publications
Previous publications
Gaona, M. A.; Montilla, F.; ?lvarez, E.; Galindo, A. Synthesis, characterization and structure of nickel and copper compounds containing ligands derived from keto?enehydrazines and their catalytic application for aerobic oxidation of alcohols. Dalton Trans. 2015, 44, 6516. https://doi.org/10.1039/C5DT00358J
De la Cruz-Martínez, F.; Martínez, J.; Gaona, M. A.; Fernández-Baza, J.; Sánchez?Barba, L. F.; Rodríguez, A. M.; Castro-Osma, J. A.; Otero, A.; Lara-Sánchez, A. Bifunctional Aluminum Catalysts for the Chemical Fixation of Carbon Dioxide into Cyclic Carbonates. ACS Sust. Chem. Eng. 2018, 6, 5322. https://doi.org/10.1021/acssuschemeng.8b00102
Gaona, M. A.; de la Cruz-Martínez, F.; Fernández-Baeza, J.; Sánchez-Barba, L. F.; Alonso-Moreno, C.; Rodríguez, A. M.; Rodríguez-Diéguez, A.; Castro-Osma, J. A.; Otero, A.; Lara-Sánchez, A. Synthesis of helical aluminium catalysts for cyclic carbonate formation. Dalton Trans. 2019, 48, 4218. https://doi.org/10.1039/C9DT00323A
Martínez, J.; de la Cruz-Martínez, F.; Gaona, M. A.; Pinilla-Pe?alver, E.; Fernández?Baeza, J.; Rodríguez, A. M.; Castro-Osma, J. A.; Otero, A.; Lara-Sánchez, A. Influence of the Counterion on the Synthesis of Cyclic Carbonates Catalyzed by Bifunctional Aluminum Complexes. Inorg. Chem. 2019, 58, 3396. https://doi.org/10.1021/acs.inorgchem.8b03475
Gaona, M. A.; de la Cruz-Martínez, F.; Caballero, M. P.; Francés-Poveda, E.; Rodríguez, A. M.; Rodríguez-Diéguez, A.; North, M.; Castro-Osma, J. A.; Lara?Sánchez, A. Closing the loop in the synthesis of heteroscorpionate-based aluminium helicates: catalytic studies for cyclic carbonate synthesis. Dalton Trans. 2022, 51, 11302. https://doi.org/10.1039/D2DT01645A
Babón, J. C.; Boudrealut, P-L. T.; Esteruelas, M. A.; Gaona, M. A.; Izquierdo, S.; Oliván, M.; O?ate, E.; Tsai, J-Y.; Vélez, A. Two Synthetic Tools to Deepen the Understanding of the Influence of Stereochemistry on the Properties of Iridium(III) Heteroleptic Emitters. Inorg. Chem. 2023, 62, 19821. https://doi.org/10.1021/acs.inorgchem.3c03133
Alférez, M .G.; Moreno, J. J.; Gaona, M. A.; Maya, C.; Campos, J. Ligand Postsynthetic Functionalization with Fluorinated Boranes and Implications in Hydrogenation Catalysis. ACS Catal. 2023, 13, 16055. https://doi.org/10.1021/acscatal.3c02764
Martínez-de Sarasa, M.; Gaona, M. A.; Sánchez-Barba, L. F.; Garcés, A.; Rodríguez, A. M.; Rodríguez-Diéguez, A.; de la Cruz-Martínez, F.; Castro-Osma, J. A.; Lara?Sánchez, A. Zinc-Catalyzed Cyclization of Alkynyl Derivatives: Substrate Scope and Mechanistic Insights. Inorg. Chem. 2024, 63, 13875. https://doi.org/10.1021/acs.inorgchem.4c00832