For this study, we needed to calculate the band gaps of MOFs for which hybrid DFT would be a suitable theory. However, the cost of hybrid DFT calculations was ... with accuracies competitive with ...

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 ...

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 ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of ...

Identifying alloy properties can be expensive and time-consuming. Experiments involving alloys often require a number of ...

Understanding hBN epitaxial growth on Ru(0001) through DFT and microkinetic modeling highlights key mechanisms and the impact ...

An international team has combined organic synthesis with predictive models to discover new functional materials that enhance ...

A breakthrough in decoding the growth process of Hexagonal Boron Nitride (hBN) and its nanostructures on metal substrates ...