Publications (78)

¹ Publicaciones consideradas como producción del grupo

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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. 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, Vol. 21, Núm. 7, pp. 3374-3381

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

    Journal of Physical Chemistry B

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

    Journal of Physical Chemistry B, Vol. 129, Núm. 11, pp. 2829-2844

  5. Designing Molecular Solar Thermal Systems Based on the Paternò–Büchi Reaction Coupled to Enzymatic Energy Release

    ChemSusChem, Vol. 18, Núm. 15

  6. Exploring the Impact of Phenanthroline-Based Glycoconjugated Ru(II) Polypyridyl Photosensitizers on Metastasis-Related Processes

    Chemistry - A European Journal, Vol. 31, Núm. 41

  7. 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

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

    European Polymer Journal, Vol. 229

  9. Long Range Coherent Energy Transfer in Artificial Multichromophoric Antenna Systems—A Case of Breaking Kasha's Rule

    Angewandte Chemie - International Edition, Vol. 64, Núm. 38

  10. 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

  11. Thermodynamics of the Ga3+/ Fe3+ Competition in a Model of the Heme B-Containing Bacterial Catalase Active Center

    Inorganic Chemistry, Vol. 64, Núm. 19, pp. 9457-9468

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