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 ...

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 ...

There are high expectations that quantum computers may deliver revolutionary new possibilities for simulating chemical processes. This could have a major impact on everything from the development of ...

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 ...

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 ...

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 ...

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