Sofia Izmailov, 2011, Chemistry

The optimization of solar collectors can be approached through computational methods for molecular property prediction. The ability to predict the properties of a molecule such as a solar collector decreases the amount synthesis and testing of molecules required to find those with the desired properties. Property prediction help determine which molecules are more likely to have the desired properties or be “active” and these can then be synthesized and tested. My internship focused on developing a method for property prediction which uses a training set of laboratory data to create a map and uses an input of reaction conditions to predict reaction yield.