Probing the vibration of atoms provides detailed information on local structure and bonding that define material properties.

New first-principles simulations reveal how metallic surfaces reshape nanoscale vibrational imaging, advancing the ...

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...

Whether a smartphone battery lasts longer or a new drug can be developed to treat incurable diseases depends on how stably the atoms constituting the material are bonded. The core of 'molecular design ...