Computational Approaches to Design and Evaluation of Chemical Sensing Materials

Abstract

Materials for use as chemical sensors may be evaluated and selected with computational and experimental approaches. Computationalmethods have focused on developing fundamental electronic and atomic level descriptions of materials to insight into chemicalinteractions between targeted analytes and sensing materials. Computational methods also include use of statistical and computationalapproaches to characterize measured and experimentally observed analyte-sensing material interactions and sensing materialresponses to the presence of analyte. In the following chapter, we have provided an overview of various approaches that havebeen used to investigate and select chemical sensing materials.