Publications

PEDRO ANGEL MARCOS VILLA publications

38 results

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. Comprehensive technoeconomic-environmental assessment of deep eutectic solvents for PFAS water treatment: Economics, circularity, and scale-up pathways

    Journal of Water Process Engineering, Vol. 91

  4. DES Ecoscale: A Quantitative Sustainability Assessment Framework for Deep Eutectic Solvents

    ACS Sustainable Chemistry and Engineering, Vol. 14, Núm. 26, pp. 11573-11590

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

    NanoImpact, Vol. 43

  6. Hydrophobic Natural Deep Eutectic Solvents for Sustainable CO2 Capture: Molecular Insights From Multiscale Modeling

    ChemPhysChem, Vol. 27, Núm. 18

  7. Machine Learning Prediction of Melting Points in Nonionic Deep Eutectic Solvents: A Computational Framework Integrating Molecular Descriptors and Physicochemical Insights

    Industrial and Engineering Chemistry Research, Vol. 65, Núm. 20, pp. 10485-10497

  8. Molecular layering and CO₂ selectivity in graphene-supported natural deep eutectic solvent films: An in-silico investigation

    FlatChem, Vol. 55

  9. Molecular mechanisms of β-cyclodextrin solubilization in natural deep eutectic solvents: A quantum chemical investigation

    Journal of Molecular Liquids, Vol. 443

  10. Multi-scale in-silico toxicological assessment of Ti₃C₂ and Cr₂C MXene nanoparticles at human biological interfaces

    NanoImpact, Vol. 42

  11. Stacking Effects on the Optoelectronic Properties of 2D Perylene-Zn-Porphyrin-Based COFs

    Journal of Physical Chemistry C, Vol. 130, Núm. 12, pp. 4451-4465

2025

  1. A Molecular Dynamics Study of Deep Eutectic Solvents Confined in Graphene Slit Nanopores

    Journal of Molecular Liquids, Vol. 438

  2. An in silico study on the carbon capture performance of menthol-based natural deep eutectic solvent

    Fuel, Vol. 392

  3. Computational study of eco-friendly PFOA extraction via matrine-based low melting mixture

    Journal of Molecular Liquids, Vol. 422

  4. In silico exploration of graphene nanoflakes: From DFT simulations to machine learning-driven toxicity predictions

    NanoImpact, Vol. 38

  5. Nature's tool kit: Designing biocompatible and affordable NADES for sustainable extraction of plant bioactives

    Sustainable Chemistry One World, Vol. 5, pp. 100043

  6. Rational Design of Eco-Friendly Deep Eutectic Solvent Systems for the Recovery of High-Value Phytosterol Compounds

    Food and Bioprocess Technology, Vol. 18, Núm. 8, pp. 7646-7660

2024

  1. Deep Eutectic Solvents for Natural Compounds Extraction

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

  3. In silico study on helicenes in hydrophobic natural deep eutectic solvent

    FlatChem, Vol. 48