PoreLab

Molecule-aware machine learning for predicting absorption and emission of benzothiadiazole derivatives

Abstract Predicting the absorption and emission wavelengths of 2,1,3-benzothiadiazole (BTD) derivatives across diverse solvents from molecular structure alone remains challenging, and conventional random-split validation can obscure whether models truly extrapolate to new chemica...

Molecular dynamics reveals functional group control of Rhodamine B hydrochar adsorption

Abstract This study elucidates the molecular mechanisms of Rhodamine B (RHB) dye removal from aqueous solution using hydrochar adsorbents through comprehensive molecular dynamics simulations. Three model hydrochars were evaluated across a wide range of concentrations: mixed oxyge...