By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

An electron density diagnostic method has been developed for atmospheric pressure low-temperature plasma that is anticipated to be applicable for the fields of environmental protection and of medicine ...

For the first time, researchers have shown that self-assembled phosphorus chains can host genuinely one-dimensional electron ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...