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molecular simulation

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molecular simulation [mə¦lek·yə·lər ‚sim·yə′lā·shən]
(chemistry)
Computational techniques for predicting many useful functional properties of chemicals and materials, including thermodynamic properties, thermochemical properties, spectroscopic properties, mechanical properties, transport properties, and morphological information.


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A variety of models for simulating carbon nanotubes have been proposed as yet but molecular simulation methods like molecular dynamics are very time-consuming and expensive despite their high precision.
In addition to adoption by leading universities that are pioneering new courses in parallel computing, CUDA is being actively used by thousands of developers and scientists in applications from molecular simulation to seismic analysis to medical device design.
9780198570806 Molecular aggregation; structure analysis and molecular simulation of crystals and liquids.
 
 
 
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