S. Eccles

Expanded Group Additivity Framework for Thermochemical Prediction of Fluorocarbons and PFAS from Large-Scale DFT Data

Fluorinated molecules, including per- and polyfluoroalkyl substances (PFAS), present persistent challenges for thermochemical characterization due to limited experimental data, strong carbon–fluorine bonding, and the rapidly expanding size and diversity of fluorinated chemical space. While density functional theory (DF...