Abstract
Density functional theory screening was used to suggest improved simulants for mimicking the reactivity of the nerve agents sarin and soman. Five highly predictive, less-toxic molecules were identified as candidates for safer and more accurate experimental studies of chemical warfare agent degradation. Through quantitative structure–activity relationship modeling and statistical analysis, the most significant molecular descriptors for describing the energetics of alkaline organophosphate hydrolysis reactions are also determined. More information can be found in the Full Paper by M. L. Mendoca and R. Q. Snurr on page 9217.
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