Publications in collaboration with researchers from University of Lorraine (26)

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. 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

  3. 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

2019

  1. 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

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

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

  3. Charge-Transfer versus Charge-Separated Triplet Excited States of [Re I (dmp)(CO) 3 (His124)(Trp122)] + in Water and in Modified Pseudomonas aeruginosa Azurin Protein

    Chemistry - A European Journal, Vol. 25, Núm. 10, pp. 2519-2526

2018

  1. 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

  2. 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

  3. Photophysical Properties of Novel Two-Photon Absorbing Dyes: Assessing Their Possible Use for Singlet Oxygen Generation

    Journal of Physical Chemistry C, Vol. 122, Núm. 28, pp. 16315-16324

  4. Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 9, pp. 4530-4540

  5. Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: Intrinsic photostability of DNA

    Chemical Science, Vol. 9, Núm. 41, pp. 7902-7911

2017

  1. 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

  2. Reaction dynamics of the chimeric channelrhodopsin

    Scientific Reports, Vol. 7, Núm. 1

  3. 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

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

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

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

    Materials, Vol. 10, Núm. 9

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

    Scientific Reports, Vol. 7, Núm. 1

  7. Deciphering the photosensitization mechanisms of hypericin towards biological membranes

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

  8. 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