Enabling Computational Technologies for the Accurate Prediction/Description of Molecular Interactions in Condensed Phases
Final rept. 14 Jul 2009-13 Jul 2013
MINNESOTA UNIV MINNEAPOLIS
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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, aciditybasicity including at multiple sites, and electrochemical redox potentials.
- Physical Chemistry