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What's New in Science - Computing molecular properties

What's New in Science Anne-Frances Miller

Part 4 of 4: The modeling software gives us a look at CO2, polarity and means of understanding real-world properties such as ability to solvate salts or trap heat. We learn there is important interplay between real measurements in the lab and the software calculations. Measurements let us test the validity of calculations on known materials, suggesting how well the calculations can do in predicting new, but similar, molecules. This technique allows us to identify the most promising new molecular designs for actual creation in the lab.

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