The powerful software can reduce the time needed to simulate reactions with large molecules from weeks to just minutes.

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 ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Kyulux Inc. used materials informatics (1) that combines quantum chemistry calculations and machine learning and succeeded in achieving higher efficiency and longer lifetime for unique OLED technology ...

When researchers at Google announced last fall that they had achieved “quantum superiority”—a point at which a quantum computer can perform a task beyond the reach of regular computers—some people ...

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