Computational Models

With increasingly deeper molecular-level understanding of the nature of chemical hazard comes increased potential for the use of computational models to assess, predict, and design out hazards from the chemicals we use and produce. The wide range of physical/chemical properties that are the underlying basis for toxic mechanisms of action, exposure pathways, transport and fate, etc., can be evaluated in-silico with greater accuracy and the insights derived from these evaluations can be used to avoid the adverse consequences that have marked the less-desirable aspects of the history of the chemical enterprise.

Center for Green Chemistry and Green Engineering at Yale

Visit us at https://greenchemistry.yale.edu/

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