Basic hurdles in materials modelling, such as access to experimental raw data, thwart fast progress. Governmental and grass-roots initiatives have stepped up to help overcome current limitations.

Atomistic modeling techniques use modern computing power to explicitly include every atom in modeling of a material. As interacting atoms are the foundation of all materials science, atomistic ...

Interatomic Potentials and modelling as a tool in materials science – Prof Sir Richard Catlow, Dept. of Chemistry, UCL; School of Chemistry, Cardiff University; UK Catalysis Hub, Research Complex at ...

While the concept of quantum computing has been discussed for more than 40 years, only recently have experiments indicated that a practical quantum computer may be possible. Recent developments in ...

“Many things that are interesting in science and engineering are shape optimization problems,” said Tim Atherton. Here, a chiral liquid crystal membrane simulated with Morpho software. When mechanical ...

Scientists have used machine learning tools to create the first atomic-level model that accurately predicts the thermal properties of stanene, a 2-D material made up of a one-atom-thick sheet of tin.