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computational chemistry |
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computational chemistry [‚käm·pyə′tā·shən·əl ′kem·ə·strē] (chemistry) The use of calculations to predict molecular structure, properties, and reactions. How to thank TFD for its existence? Tell a friend about us, add a link to this page, add the site to iGoogle, or visit webmaster's page for free fun content. |
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The software will be presented at the company's computational chemistry new product seminars to be held in Osaka and Tokyo in January. In areas of advanced and important Navy research--such as computational fluid dynamics, climate/weather/oceans modeling and simulation, computational chemistry and materials, and computational electromagnetics and acoustics--complex problems can literally take months to solve," said Wendell Anderson, Senior Research Mathematician, U. We used SMILES strings (27) because they are compact and intuitive representations of two-dimensional (2-D) structures and are the most commonly accepted input format for computational chemistry programs. |
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