Predicting the products and mechanisms of chemical reactions using density-functional theory

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At its core, chemistry is the study of how substances are transformed by chemical reactions. Theoretical approaches to chemistry use mathematical and computational techniques to describe chemical reactions and molecular properties and are particularly important when experimental studies are impractical or experimental data are difficult to interpret. Within the purview of theoretical chemistry, no task is more fundamental than the reaction prediction problem: does a given choice of reagents react in a particular environment and, if so, what is the product? Furthermore, it is important to know the chemical reaction mechanism: the sequence of molecular changes between reactants and products that defines how the chemical reaction occurs. Knowledge of the reaction mechanism allows one to predict reaction rates and facilitates the design of new chemical processes that minimize wasteful side-reactions or maximize the reaction rate.