A substance that has, for decades, been considered an essential component of accepted chemistry calculations does not actually exist, according to new research conducted by scientists from the ...

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 ...

Add Yahoo as a preferred source to see more of our stories on Google. When you buy through links on our articles, Future and its syndication partners may earn a commission. A powerful quantum ...

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 ...

The 2024 Gordon Bell Prize goes to researchers led by the University of Melbourne for using the Frontier supercomputer to conduct a quantum molecular dynamics simulation 1,000 times greater in size ...

Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...

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 ...

A powerful quantum chemistry engine is now available that can help scientists tackle complex chemical problems. The new technology could drastically speed up research in drug discovery, materials ...