Chemistry
Computational Prediction of Reaction Pathways Using Density Functional Theory
Quick fact
DFT can locate transition states—the fleeting, high-energy configurations that determine reaction rates—with accuracies often within a few kilocalories per mole, enabling the design of catalysts before any experimental synthesis.
Why this is interesting
Imagine being able to watch a chemical reaction unfold at the level of individual electrons, without ever touching a test tube. Density functional theory (DFT) makes this possible, allowing chemists to predict reaction pathways with remarkable accuracy.