Computing the Acidity of Liquids via Ab Initio Molecular Dynamics
Christian Rone Simon, Giovanni Ciccotti, Michael Lawrence Klein · ChemPhysChem · 2007
Virtual pH paper: A parameter-free method estimates the acidity of a liquid via ab initio molecular dynamics (AIMD). The idea, inspired by experiments, utilizes the concept of virtual pH paper. A series of colorimetric indicators (Hammet bases) are studied in the liquid of interest in their protonated form, using AIMD (see figure).