Publications by the researcher in collaboration with ALBERTO GUTIERREZ VEGA (8)

2026

  1. A three-tier in silico toxicology framework for formulated essential-oil nanocapsules: integrating molecular hazard, release kinetics and nano-bioavailability for safe-and-sustainable-by-design assessment

    Computational Toxicology, Vol. 39

  2. Competitive Hydrogen-Bond Partitioning in Deep Eutectic Solvents: From Cooperative Charge Spreading to Structure–Property Design Rules

    ACS Omega

  3. Electronic structure governs biological fate: Multi-scale computational nanotoxicology of TiO₂ nanoparticles across polymorphs, morphologies, and sizes

    NanoImpact, Vol. 43

  4. Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening

    Results in Chemistry, Vol. 27

2025

  1. Diseño y validación de disolventes eutécticos naturales para la eliminación de sustancias per y polifluoroalquiladas en aguas contaminadas

  2. In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment

    Computational and Structural Biotechnology Journal, Vol. 27, pp. 3379-3398

2024

  1. Deep Eutectic Solvents for Natural Compounds Extraction

  2. In SilicoDesign of Deep Eutectic Solvents for Phytosterols Extraction from Vegetal Sourcces