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To remain competitive, the US chemical industry needs to use all available tools to increase productivity. Computational chemistry can help design new materials and improve manufacturing efficiency. However, it needs to focus on method development at all length and time scales. This article illustrates the challenges and opportunities with two specific examples of industrial problems.
Siddharth Dasgupta, "The Role and Challenges of Computational Chemistry in Industrial Problems", Computing in Science & Engineering, vol. 2, no. , pp. 52-60, November/December 2000, doi:10.1109/5992.881707
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