3 datasets found

Interatomic potentials are often necessary to describe complex realistic systems that would be too costly to study from first-principles. Commonly, interatomic potentials are...

Two-dimensional (2D) layered materials offer a materials platform with potential applications from energy to information processing devices. Although some single- and few-layer...

Biomolecular simulations are computationally expensive. This limits their application in drug or protein design and related fields. Several methods have been developed to...