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

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 ...

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

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 ...

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 ...

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 ...

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 ...