Nature

Computational predictions of energy materials using density functional theory

In 1929, the physicist Paul Dirac wrote, “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the ...
C&EN

Machine learning solves a long-standing DFT problem

Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...