Chemistry
How DFT Calculations Predict the Energetics of Catalytic Intermediates
Quick fact
DFT calculations can predict the relative stability of catalytic intermediates to within a few kilocalories per mole, often matching experimental measurements closely enough to guide the design of new catalysts.
Why this is interesting
What if you could see the invisible steps of a catalytic reaction before they even happen in the lab? That's exactly what DFT calculations offer chemists—a peek into the energy landscape of catalysis.