Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

The surface properties of solid-state materials often dictate their functionality, especially for
applications where nanoscale effects become important. The relevant surface (s) and their …

Understanding material surfaces and interfaces is vital in applications such as catalysis or
electronics. By combining energies from electronic structure with statistical mechanics, ab …

An interesting question is whether chalcogen atoms can emulate the role of carbon or boron
elements stabilized between two transition metal layers, as observed in MXenes or MBenes …

Clusters, an aggregation of several to thousands of atoms, molecules, or ions, are the
building blocks of novel functional materials by atomic manufacturing and exhibit excellent …

In recent years, with the rapid development of machine learning, physicists have been
exploring its new applications in solving or alleviating the curse of dimensionality in many …

Clusters, an aggregation of several to thousands of atoms, molecules or ions, are the
building blocks of novel functional materials by atomic manufacturing and exhibit excellent …