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

The global climate crisis, driven by the depletion of fossil fuels and rising atmospheric CO2 levels, has intensified the ...

Attractive metal-metal bonding occurs in a variety of molecules made of metallic atoms such as Iridium (Ir). These molecules ...

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 ...

Conventional electronics based on silicon are approaching their limits in terms of performance and scalability. In recent ...

Scientists have made a significant breakthrough in understanding the growth of "white graphene" on metal substrates. This ...

Density functional theory is computational technique used to predict the properties of molecules and bulk materials. It is a method for investigating the electronic structure of many-body systems ...

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 prohibitively expensive. To overcome this ...

A breakthrough in decoding the growth process of Hexagonal Boron Nitride (hBN), a 2D material, and its nanostructures on ...

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 ...

QuantEXAFS, advancing single-atom catalyst analysis by automating data processing and enhancing structural insights.