Publications (22) MANUEL ANGEL ORTUÑO MAQUEDA publications

filter_list Chemical%20Physics

2025

  1. Evaluation of Semiempirical Quantum Mechanical Methods for Zr-Based Metal–Organic Framework Catalysts

    ChemPhysChem

  2. Mechanistic assessments of acetaldehyde aldol condensation under capillary condensation within defective Zr-MOFs

    Applied Catalysis B: Environmental, Vol. 371

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. Catalytic function of ionic liquids in polyethylene terephthalate glycolysis by molecular dynamics simulations

    RSC Sustainability, Vol. 2, Núm. 9, pp. 2677-2683

  3. 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

  4. Outstanding Reviewers for Catalysis Science & Technology in 2023

    Catalysis Science and Technology

  5. Reaction Mechanisms of Single Metal Site Catalysts Supported on Covalent Organic Frameworks

    ChemCatChem, Vol. 16, Núm. 19

  6. 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