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 ...

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 ...

Computer simulations in chemistry are a powerful way of understanding and optimizing chemical processes. But as the size of the system under consideration grows, so does the computational complexity ...

Researchers create a quantum algorithm that removes spin contaminants while making chemical calculations on quantum computers. This allows for predictions of electronic and molecular behavior with ...

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 ...