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 ...

Molecular simulations have the potential to give valuable insights into experimental results, but can be limited by the time- and length-scales they can simulate. Now, reactive chemistry can be driven ...

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 ...

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 ...

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 ...

When researchers at Google announced last fall that they had achieved “quantum superiority”—a point at which a quantum computer can perform a task beyond the reach of regular computers—some people ...

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 ...