Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations - Benda - - International Journal of Quantum Chemistry - Wiley Online Library

Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations - Benda - - International Journal of Quantum Chemistry - Wiley Online Library

We study numerically, by means of density functional theory (DFT) calculations complemented with an implicit solvation model, a novel chemical probe bearing urea and aromatic phenyl groups. We probe the interaction in water of the latter with a wide variety of ions relevant to water quality. .....

Robert Benda,Thomas Vezin,Bérengère Lebental