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 ...

Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

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 ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...