INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...

Density functional theory (DFT) has emerged as a robust computational framework for analysing fluid systems at the molecular level, offering detailed insights into phase behaviour, interfacial ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...