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 ...

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 ...

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 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 ...

Computational chemistry lets chemists predict molecules’ properties without measuring them in the lab. Some of the most accurate computational chemistry tools use quantum chemistry, but these ...