Publicaciones en las que colabora con Cristina García Iriepa (19)

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. Introduction to molecular photophysics

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 3-49

  2. Preface

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

  3. Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants

    International Journal of Molecular Sciences, Vol. 24, Núm. 3

  4. Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

    Elsevier, pp. 1-503

  5. Theoretical grounds in molecular photochemistry

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 51-66

2022

  1. Atomistic-Level Description of the Covalent Inhibition of SARS-CoV-2 Papain-like Protease

    International Journal of Molecular Sciences, Vol. 23, Núm. 10

  2. Interaction of a 1,3-Dicarbonyl Toxin with Ru(II)-Biimidazole Complexes for Luminescence Sensing: A Spectroscopic and Photochemical Experimental Study Rationalized by Time-Dependent Density Functional Theory Calculations

    Inorganic Chemistry, Vol. 61, Núm. 1, pp. 328-337

2021

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

    Molecules, Vol. 26, Núm. 23

  2. 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

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. The role of CO2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways

    Physical chemistry chemical physics : PCCP, Vol. 22, Núm. 46, pp. 26787-26795

  4. 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. From Light Absorption to Cyclization: Structure and Solvent Effects in Donor-Acceptor Stenhouse Adducts

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 866-873

  2. Retinal inspired photoswitches: from the isomerization mechanisms toward recent applications

    Photoisomerization: causes, behavior, and effects (Nova Science Publishers), pp. 189-238

2017

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

    Materials, Vol. 10, Núm. 9

2012

  1. Structural substituent effect in the excitation energy of a chromophore: Quantitative determination and application to S-nitrosothiols

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 9, pp. 3293-3302