Researchers at the University of Bayreuth have developed a method using artificial intelligence that can significantly speed up the calculation of liquid properties. The AI approach predicts the ...

Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...

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, ...

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

The element cobalt is considered a typical ferromagnet with no further secrets. However, an international team led by HZB ...