Theoretical physicists use machine-learning algorithms to speed up difficult calculations and eliminate untenable theories—but could they transform what it means to make discoveries? Theoretical ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO2 reduction, oxygen ...