In a new report now featured on the cover page of and published in Science Advances, Hans Hon Sang Chan and a research team in materials, chemistry and quantum photonics at the University of Oxford ...

Researchers at the San Diego Supercomputer Center at the University of California, San Diego, have developed software that greatly expands the types of multi-scale QM/MM (mixed quantum and molecular ...

The flu virus kills hundreds of thousands of people each year, but few effective drugs exist to treat it. Computational chemists have now modeled the entire virus and its surroundings in one of the ...

Molecular dynamics (MD) simulations constitute a cornerstone of theoretical chemistry, enabling the atomistic investigation of molecular structure, dynamics and reactivity. By numerically integrating ...

Researchers at Chalmers University in Sweden have used a quantum computer to simulate a chemical reaction. Quantum chemistry is often modelled using supercomputers, which apply the laws of quantum ...

SandboxAQ has announced the acquisition of Good Chemistry, a prominent computational chemistry firm that uses quantum computing, artificial intelligence (AI), and other cutting-edge technologies to ...

IBM is using supercomputers together with quantum computers to advanced the frontier of science. They have pushed the quantum computers to beyond the level of chemistry simulation that supercomputers ...

Multi-scale QM/MM computational methods are crucial to advancing the understanding and solution to problems in the chemical sciences, ranging from drug design to renewable energies. This has been ...