Publikationen in Zusammenarbeit mit Forschern von University of Lorraine (34)

2023

  1. 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

2022

  1. Autophagy and evasion of the immune system by SARS-CoV-2. Structural features of the non-structural protein 6 from wild type and Omicron viral strains interacting with a model lipid bilayer

    Chemical Science, Vol. 13, Núm. 20, pp. 6098-6105

  2. Hijacking of Cellular Functions by Severe Acute Respiratory Syndrome Coronavirus-2. Permeabilization and Polarization of the Host Lipid Membrane by Viroporins

    The journal of physical chemistry letters, Vol. 13, Núm. 21, pp. 4642-4649

  3. Specific Recognition of the 5′-Untranslated Region of West Nile Virus Genome by Human Innate Immune System

    Viruses, Vol. 14, Núm. 6

2021

  1. Chapter 6: Computational Spectroscopy and Photophysics in Complex Biological Systems: Towards an in Silico Photobiology

    RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), pp. 202-246

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

    Molecules, Vol. 26, Núm. 23

  3. Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 40, pp. 22957-22971

  4. Rationalizing Photo-Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands

    ChemSusChem, Vol. 14, Núm. 8, pp. 1874-1885

  5. Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV-2 Genome. Original Strategies against Emerging Viruses

    Journal of Physical Chemistry Letters, Vol. 12, Núm. 42, pp. 10277-10283

2020

  1. Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study

    Theoretical Chemistry Accounts, Vol. 139, Núm. 3

  2. First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 27, pp. 15496-15508

  3. Insights into the mechanism of photosynthetic H2 evolution catalyzed by a heptacoordinate cobalt complex

    Sustainable Energy and Fuels, Vol. 4, Núm. 2, pp. 589-599

  4. 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

  5. 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

  6. 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

  7. Trans -to- cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 8, pp. 4749-4757

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