Publicaciones en colaboración con investigadores/as de University of Lorraine (22)

2021

  1. E/z molecular photoswitches activated by two-photon absorption: Comparison between different families

    Molecules, Vol. 26, Núm. 23

2020

  1. Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

    Journal of Proteome Research, Vol. 19, Núm. 11, pp. 4291-4315

  2. Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses

    Journal of Physical Chemistry Letters, Vol. 11, Núm. 14, pp. 5661-5667

  3. Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands

    The journal of physical chemistry letters, Vol. 11, Núm. 21, pp. 9272-9281

2019

  1. Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

    Journal of Physical Chemistry Letters, Vol. 10, Núm. 22, pp. 7133-7140

  2. Ultrafast dynamics in polycyclic aromatic hydrocarbons: The key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 31, pp. 16981-16988

2018

  1. Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 5, pp. 2570-2585

  2. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone

    Photochemical and Photobiological Sciences, Vol. 17, Núm. 3, pp. 323-331

2017

  1. Ab initio molecular dynamics of thiophene: The interplay of internal conversion and intersystem crossing

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 37, pp. 25662-25670

  2. Deciphering the photosensitization mechanisms of hypericin towards biological membranes

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 34, pp. 23187-23193

  3. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process

    Scientific Reports, Vol. 7, Núm. 1

  4. Level of theory and solvent effects on DASA absorption properties prediction: Comparing TD-DFT, CASPT2 and NEVPT2

    Materials, Vol. 10, Núm. 9

  5. Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence

    RSC Advances, Vol. 7, Núm. 18, pp. 10992-10999

  6. Photophysics of the singlet oxygen sensor green chromophore: Self-production of 1O2 explained by molecular modeling

    Journal of Physical Chemistry B, Vol. 121, Núm. 32, pp. 7586-7592

  7. Reaction dynamics of the chimeric channelrhodopsin

    Scientific Reports, Vol. 7, Núm. 1

  8. When combined X-ray and polarized neutron diffraction data challenge high-level calculations: Spin-resolved electron density of an organic radical

    Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 73, Núm. 4, pp. 544-549

2016

  1. Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes

    Journal of Physical Chemistry C, Vol. 120, Núm. 32, pp. 17916-17926

  2. Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

    Journal of Physical Chemistry Letters, Vol. 7, Núm. 4, pp. 622-626

  3. From non-covalent binding to irreversible DNA lesions: Nile blue and nile red as photosensitizing agents

    Scientific Reports, Vol. 6

  4. Hydrogen abstraction by photoexcited benzophenone: Consequences for DNA photosensitization

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 11, pp. 7829-7836