Drug designers working on protein-level chemistry have long been blocked by a hard computational wall: classical ...

The Bohr model, introduced by Danish physicist Niels Bohr in 1913, was a key step on the journey to understand atoms. Ancient Greek thinkers already believed that matter was composed of tiny basic ...

Theoretical modelling explores the movement of atoms within a liquid nanodroplet of platinum that is confined inside a defect in a carbon support. The colours represent the mobility of the atoms: ...

Temperature adds another challenge. Standard DFT is essentially a zero-temperature approach, so thermal effects must be ...

Part of Combined Science Bonding, structure and the properties of matter The structure of a small molecule can also be shown as a three-dimensional ball and stick model. These models show how the ...

For more than half a century, materials scientists have struggled with how to simulate the complexity of polymer materials.