Microwave spectroscopy, interfaced with quantum chemical calculations, has emerged as a pivotal technique for elucidating the detailed structural and dynamical properties of molecules. This ...

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 ...

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 ...

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 ...

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 ...

Guided by quantum chemical calculations, scientists design and test a new single atom catalyst that converts propane to propylene with 100% efficiency, with little deactivation by coking. If adopted ...

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 ...

Artificial intelligence (AI) machine learning is being applied to help accelerate the complex science of quantum mechanics—the branch of physics that studies matter and light on the subatomic scale.