Enabling Computational Technologies for the Accurate Prediction/Description of Molecular Interactions in Condensed Phases

: We developed and applied models to compute accurately the molecular interactions between a mobile or stationary phase and a target substrate or analyte, which are fundamental to diverse technologies, e.g., sensor or separation design. With these models we achieved good success in predicting key chemical properties in condensed phases, including, inter alia, optical spectra, acidity/basicity (including at multiple sites), and electrochemical redox potentials.