One of the biggest promises of quantum computing is the ability to simulate molecules ...

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 ...

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 ...

The study of silicon chemistry has long intrigued researchers due to silicon’s pivotal role in materials science, electronics, and catalysis. Its capacity to form a variety of coordination ...

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 ...

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 ...

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 ...