Publicaciones (67) Publicaciones en las que ha participado algún/a investigador/a

2024

  1. A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches

    Communications Physics, Vol. 7, Núm. 1

  2. Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 10, pp. 4239-4253

2023

  1. An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 18, pp. 6392-6401

  2. Binding of Nitriles and Isonitriles to V(III) and Mo(III) Complexes: Ligand vs Metal Controlled Mechanism

    Inorganic Chemistry, Vol. 62, Núm. 27, pp. 10559-10571

  3. Electro- and photochemical H2 generation by Co(ii) polypyridyl-based catalysts bearing ortho-substituted pyridines

    Sustainable Energy and Fuels, Vol. 7, Núm. 14, pp. 3384-3394

  4. Introduction to molecular photophysics

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 3-49

  5. Mechano-photochemistry

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 447-471

  6. Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar-Thermal Building Block

    ChemPhotoChem, Vol. 7, Núm. 4

  7. Preface

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

  8. Production of Dihydrogen Using Ammonia Borane as Reagent and Pyrazole as Catalyst

    ChemPhysChem, Vol. 24, Núm. 17

  9. Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants

    International Journal of Molecular Sciences, Vol. 24, Núm. 3

  10. Reversible Light-Induced Dimerization of Secondary Face Azobenzene-Functionalized β-Cyclodextrin Derivatives

    Journal of Organic Chemistry, Vol. 88, Núm. 13, pp. 8674-8689

  11. Taking up the quest for novel molecular solar thermal systems: Pros and cons of storing energy with cubane and cubadiene

    Frontiers in Chemistry, Vol. 11

  12. Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

    Elsevier, pp. 1-503

  13. Theoretical grounds in molecular photochemistry

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 51-66

  14. Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 6, pp. 5007-5020

2022

  1. Atomistic-Level Description of the Covalent Inhibition of SARS-CoV-2 Papain-like Protease

    International Journal of Molecular Sciences, Vol. 23, Núm. 10

  2. Autophagy and evasion of the immune system by SARS-CoV-2. Structural features of the non-structural protein 6 from wild type and Omicron viral strains interacting with a model lipid bilayer

    Chemical Science, Vol. 13, Núm. 20, pp. 6098-6105

  3. Controlling Antimicrobial Activity of Quinolones Using Visible/NIR Light-Activated BODIPY Photocages

    Pharmaceutics, Vol. 14, Núm. 5, pp. 1070

  4. Design of Improved Molecular Solar-Thermal Systems by Mechanochemistry: The Case of Azobenzene

    Advanced Sustainable Systems, Vol. 6, Núm. 7