Publications (66) MANUEL ANGEL ORTUÑO MAQUEDA publications

2024

  1. Aryne-Based Synthesis of Cyclobutadiene-Containing Oligoacenes and Related Extended Biphenylene Derivatives

    Advanced Synthesis and Catalysis, Vol. 366, Núm. 4, pp. 961-969

  2. Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

    Journal of Physical Chemistry C, Vol. 128, Núm. 3, pp. 1049-1057

  3. Unveiling the Role and Stabilization Mechanism of Cu+ into Defective Ce-MOF Clusters during CO Oxidation

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 14, pp. 3962-3967

2023

  1. Lithium anthraquinoids as catalysts in the ROP of lactide and caprolactone into cyclic polymers

    Polymer Chemistry, Vol. 14, Núm. 4, pp. 452-461

  2. Low Oxidation State Cobalt Center Stabilized by a Covalent Organic Framework to Promote Hydroboration of Olefins

    ACS Catalysis, Vol. 13, Núm. 5, pp. 3044-3054

2022

  1. Chiral Ligands Based on Binaphthyl Scaffolds for Pd-Catalyzed Enantioselective C-H Activation/Cycloaddition Reactions

    Journal of the American Chemical Society, Vol. 144, Núm. 47, pp. 21437-21442

  2. Computational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworks

    ACS Sustainable Chemistry and Engineering, Vol. 10, Núm. 11, pp. 3567-3573

  3. Role of Anions in 5-Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations

    Advanced Theory and Simulations, Vol. 5, Núm. 12

  4. Selective furfural hydrogenolysis towards 2-methylfuran by controlled poisoning of Cu-Co catalysts with chlorine

    Reaction Chemistry and Engineering, Vol. 8, Núm. 3, pp. 687-698

  5. Sustainable Synthesis of Silicon Precursors Coupled with Hydrogen Delivery Based on Circular Economy via Molecular Cobalt-Based Catalysts

    ACS Sustainable Chemistry and Engineering, Vol. 10, Núm. 50, pp. 16624-16633

2021

  1. Cyclic polylactide synthesis initiated by a lithium anthraquinoid: Understanding the selectivity through DFT and diffusion NMR

    Polymer Chemistry, Vol. 12, Núm. 28, pp. 4083-4092

  2. Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT

    Catalysis Science and Technology, Vol. 11, Núm. 4, pp. 1443-1450

  3. How acid can become a dihydrogen complex in water? A DFT study

    Journal of Organometallic Chemistry, Vol. 949

  4. Mechanically Constrained Catalytic Mn(CO)3Br Single Sites in a Two-Dimensional Covalent Organic Framework for CO2Electroreduction in H2O

    ACS Catalysis, Vol. 11, Núm. 12, pp. 7210-7222

  5. Spectroscopic Evidence of Hyponitrite Radical Intermediate in NO Disproportionation at a MOF-Supported Mononuclear Copper Site

    Angewandte Chemie - International Edition, Vol. 60, Núm. 14, pp. 7845-7850

2020

  1. Accelerating role of deaggregation agents in lithium-catalysed hydrosilylation of carbonyl compounds

    Dalton Transactions, Vol. 49, Núm. 23, pp. 7932-7937

  2. Activation of Copper Species on Carbon Nitride for Enhanced Activity in the Arylation of Amines

    ACS Catalysis, Vol. 10, Núm. 19, pp. 11069-11080

2019

  1. Chirality Transfer in Gold Nanoparticles by l -Cysteine Amino Acid: A First-Principles Study

    Journal of Physical Chemistry C, Vol. 123, Núm. 22, pp. 13758-13764

  2. Gas reactions under intrapore condensation regime within tailored metal–organic framework catalysts

    Nature Communications, Vol. 10, Núm. 1

  3. Reaction mechanisms at the homogeneous-heterogeneous frontier: Insights from first-principles studies on ligand-decorated metal nanoparticles

    Catalysis Science and Technology, Vol. 9, Núm. 19, pp. 5173-5185