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

Inside what looks like a simple block of frozen water, quantum mechanics is quietly rewriting the rules of chemistry. New calculations are revealing how protons tunnel, bonds flicker and molecules ...

The world's most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, ...

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 ...

In an IBM lab in Yorktown Heights, N.Y., a circuit board sits at the bottom of a large tub cooled to temperatures colder than those of outer space. Shiny, solderlike zigzags of niobium cover the board ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron densities By applying new methods of machine learning in quantum chemistry ...