Article
Article
Computational chemistry
Article By:
Kleier, Daniel A. Department of Chemistry, Drexel University, Philadelphia, Pennsylvania.
Wasserman, Zelda R. Department of Central Research and Development, E. I. du Pont de Nemours and Company, Wilmington, Delaware.
Last reviewed:January 2020
DOI:https://doi.org/10.1036/1097-8542.153750
A branch of theoretical chemistry that uses a digital computer to model systems of chemical interest. In this discipline, the essential physics that determines molecular behavior is captured in mathematical models and programmed for digital computers. The models are imperfect but have proven remarkably useful.
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