There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...

Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...