TY  - JOUR 
AU  - Pérez Cortés, Alba
AU  - Huerta Sainz, Sergio de la
AU  - Santamaría Herrera, Sara
AU  - Aparicio Martínez, Santiago
AU  - Gutiérrez Vega, Alberto
PY  - 2026
SN  - 2211-7156
UR  - https://hdl.handle.net/10259/11995
AB  - Per- and polyfluoroalkyl substances (PFAS) are persistent, toxic pollutants that pose serious challenges for water remediation due to their resistance to degradation and the limitations of existing treatment technologies. In this study, we explore a...
LA  - eng
PB  - Elsevier
KW  - Per and polyfluoroalkyl substances (PFAS) in water
KW  - Hydrophobic natural deep eutectic solvents (HNADES)
KW  - Density functional theory (DFT)
KW  - COnductor like screening MOdel for real solvents (COSMO-RS)
KW  - Classical molecular dynamics (MD) simulations
KW  - Machine learning
KW  - Química cuántica
KW  - Quantum chemistry
TI  - Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening
DO  - 10.1016/J.RECHEM.2026.103473
T2  - Results in Chemistry
VL  - 27
M2  - 103473
ER  -