Publications en collaboration avec des chercheurs de Instituto Catalán de Investigación Química (14)

2024

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

    ChemCatChem

2023

  1. 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

  2. Structure-based Design of Novel Hepatitis B Virus Capsid Assembly Modulators

    Bioorganic and Medicinal Chemistry Letters, Vol. 93

2022

  1. 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

2021

  1. Assessing the Role of Site Isolation and Compartmentalization in Packed-Bed Flow Reactors for Processes Involving Wolf-and-Lamb Scenarios

    ACS Catalysis, Vol. 11, Núm. 10, pp. 6234-6242

2020

  1. Catalysis Meets Spintronics; Spin Potentials Associated with Open-Shell Orbital Configurations Enhance the Activity of Pt3Co Nanostructures for Oxygen Reduction: A Density Functional Theory Study

    ACS Applied Nano Materials, Vol. 3, Núm. 1, pp. 506-515

  2. Magnetism and Heterogeneous Catalysis: In Depth on the Quantum Spin-Exchange Interactions in Pt3M (M = V, Cr, Mn, Fe, Co, Ni, and Y)(111) Alloys

    ACS Applied Materials and Interfaces, Vol. 12, Núm. 45, pp. 50484-50494

  3. The trend of chemisorption of hydrogen and oxygen atoms on pure transition metals: Magnetism justifies unexpected behaviour of Mn and Cr

    Materials Today Communications, Vol. 23

2019

  1. Ferromagnetic ligand holes in cobalt perovskite electrocatalysts as an essential factor for high activity towards oxygen evolution

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 6, pp. 2977-2983

  2. 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

2018

  1. Creating Cavities at Palladium-Phosphine Interfaces for Enhanced Selectivity in Heterogeneous Biomass Conversion

    ACS Catalysis, Vol. 8, Núm. 7, pp. 6138-6145

  2. Synthesis meets theory: Past, present and future of rational chemistry

    Chemical Synergies: From the Lab to in Silico Modelling (De Gruyter), pp. 1-52

2017

  1. Synthesis meets theory: Past, present and future of rational chemistry

    Physical Sciences Reviews, Vol. 2, Núm. 12

2014

  1. The transmetalation process in Suzuki-Miyaura reactions: Calculations indicate lower barrier via boronate intermediate

    ChemCatChem, Vol. 6, Núm. 11, pp. 3132-3138