Computational chemistry often requires specialized expertise, multiple software tools, and lengthy workflows. Researchers at ...

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 ...

"Our software enables QM/MM simulations with a variety of advanced quantum mechanical models, and by integrating it with the popular AMBER molecular simulation package, which is used by hundreds of ...

Searching for new substances and developing new techniques in the chemical industry: tasks that are often accelerated using computer simulations of molecules or reactions. But even supercomputers ...

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 ...

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 ...