Manuel Ángel Ortuño Maqueda
Manuel Ángel Ortuño Maqueda did his BSc degree in Chemistry at Universidad de Almería. In 2014, he obtained his PhD in Theoretical Chemistry at Universitat Autònoma de Barcelona under the supervision of Prof. Agustí Lledós and Prof. Gregori Ujaque. His thesis focused on the computational study of organometallic systems. In 2013, he did a predoctoral stay with Prof. Michael Bühl at University of St. Andrews (Scotland, UK) to predict metal NMR chemical shifts.
From 2015 to 2017, he was a postdoctoral associate in the group of Prof. Christopher J. Cramer at University of Minnesota (USA) working on homogeneous catalysts for biomass-derived polymers and metal–organic frameworks for natural gas upgrading. In 2016, he also took the role of junior scientific coordinator of the “Inorganometallic Catalyst Design Center” directed by Prof. Laura Gagliardi.
From 2018 to 2020, he was awarded with two postdoctoral fellowships, “Juan de la Cierva–Incorporación” and “Beatriu de Pinós”, to join the group of Prof. Núria López at Institut Català d’Investigació Química. His research centered on heterogeneous catalysis with metal surfaces and porous materials. During that time, he visited the group of Prof. Barbara Kirchner at University of Bonn (Germany) to compute ionic liquids using molecular dynamics.
In 2020, he joined CIQUS as “Investigador Distinguido” by Xunta de Galicia. His research lines seek to simulate complex chemical systems for catalytic applications across different atomic scales: molecules, porous solids, surfaces, and liquids.
CiQUS Junior Scientist from 2019 to 2024
People
Abdelazim Nosir, Mohamed Ahmed |
Postdoctoral Researcher |
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Gómez-Orellana Seguín, Pablo |
Postdoctoral Researcher |
Featured CiQUS Publications
Evaluation of Semiempirical Quantum Mechanical Methods for Zr-Based Metal-Organic Framework Catalysts
Mechanistic assessments of acetaldehyde aldol condensation under capillary condensation within defective Zr-MOFs
Reaction Mechanisms of Single Metal Site Catalysts Supported on Covalent Organic Frameworks
Catalytic function of ionic liquids in polyethylene terephthalate glycolysis by molecular dynamics simulations
Unveiling the Role and Stabilization Mechanism of Cu+ into Defective Ce-MOF Clusters during CO Oxidation
Aryne-based synthesis of cyclobutadiene-containing oligoacenes and related extended biphenylene derivatives
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
Low Oxidation State Cobalt Center Stabilized by a Covalent Organic Framework to Promote Hydroboration of Olefins
Selective furfural hydrogenolysis towards 2-methylfuran by controlled poisoning of Cu–Co catalysts with chlorine
Lithium anthraquinoids as catalysts in the ROP of lactide and caprolactone into cyclic polymers
Sustainable Synthesis of Silicon Precursors Coupled with Hydrogen Delivery Based on Circular Economy via Molecular Cobalt-Based Catalysts
Role of Anions in 5-Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations
Computational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworks
Mechanically Constrained Catalytic Mn(CO)3Br Single Sites in a Two-Dimensional Covalent Organic Framework for CO2 Electroreduction in H2O
How acid can become a dihydrogen complex in water? A DFT study
Cyclic polylactide synthesis initiated by a lithium anthraquinoid: understanding the selectivity through DFT and diffusion NMR