Publications (85)

¹ Publications considered as the group’s output.

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2026

  1. A fluorescent probe under the microscope showing dual recognition of B-DNA and G-quadruplex DNA

    Communications Chemistry, Vol. 9, Núm. 1

  2. Corrigendum to “Theoretical design of novel selenium-substituted meso-aryl-BODIPYs as singlet-oxygen photosensitizers with biomedical applicability”(Journal of Photochemistry and Photobiology A: Chemistry, (2026), 478, C, (117151), (S1010603026001309), 10.1016/j.jphotochem.2026.117151)

    Journal of Photochemistry and Photobiology A: Chemistry

  3. Theoretical design of novel selenium-substituted meso-aryl-BODIPYs as singlet‑oxygen photosensitizers with biomedical applicability

    Journal of Photochemistry and Photobiology A: Chemistry, Vol. 478

  4. Transforming fragile enzymes into robust nanoreactors via Sol–Gel design

    Materials and Design, Vol. 266

  5. Water Molecule(s) Inside the Selectivity Filter of Aquaporin 1: A DFT Study

    Molecules, Vol. 31, Núm. 3

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. Computational Model to Predict Reactivity under Ball-Milling Conditions

    Journal of Chemical Theory and Computation, Vol. 21, Núm. 20, pp. 10353-10361

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

    Journal of Physical Chemistry B

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

    ChemSusChem, Vol. 18, Núm. 15

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

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

  8. 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

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

    European Polymer Journal, Vol. 229

  10. 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

  11. 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

  12. 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