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

Computers have made it easier than ever before to design the perfect material for a given problem: Scientists can create a ...

Argonne National Laboratory, researchers have developed ChemGraph, an open-source framework that uses artificial intelligence ...

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 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 ...

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 ...

Google has used its record-breaking quantum computer to complete the biggest quantum chemistry simulation ever, modelling the behaviour of a long chain of hydrogen atoms. The simulation of large ...

EV battery fast charging is essential to making electric vehicles more competitive, but charging speed is constrained by ...

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 ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...