Publications (76) Publications in which a researcher has participated

filter_list Computational%20Physics

2025

  1. A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems

    Journal of Chemical Theory and Computation

  2. Catalytic Asymmetric Addition and Substitution Reactions with Grignard Reagents: Do We Know It All?

    European Journal of Organic Chemistry

  3. Deciphering the Luminescence Spectral Shape of an Oxyluciferin Analogue through a Mixed Quantum-Classical Approach

    Journal of Physical Chemistry B

  4. Intramolecular Oxidative Addition Triggered by One-Electron Oxidation of Molybdenum(iii) Tris(anilide): Generation of Molybdenum(v) Imido Aryl Bis(anilide) by Autocatalysis

    Organometallics, Vol. 44, Núm. 3, pp. 529-535

  5. Light-controlled assembly and disassembly of cyclodextrin-bisazobenzene supramolecular complexes

    European Polymer Journal, Vol. 229

  6. Manganese(I)-Catalyzed Access to Enantioenriched Chiral Aziridine Phosphines

    Angewandte Chemie - International Edition, Vol. 64, Núm. 3

  7. Manganese(I)-Catalyzed Enantioselective Alkylation To Access P-Stereogenic Phosphines

    Journal of the American Chemical Society

  8. Mechanical Modulation of S0-S1 and S0-T1 Energy Gaps of 11-cis and All-trans Retinal Schiff Bases

    Journal of Physical Chemistry B, Vol. 129, Núm. 5, pp. 1499-1505

  9. Unusual high fluorescence of a 7,7′-diazaisoindigo derivative: A photophysical study

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 330

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