Propane dehydrogenation is a key industrial route to producing propylene without relying on oil. However, its current ...

A research team has developed a unified theoretical framework to better predict the performance of single-atom catalysts for ...

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 ...

The battery in your next device could do more than power it- it could clean the air. In a breakthrough that could reshape ...

Scientists at the University of Surrey have made a breakthrough in eco-friendly batteries that not only store more energy but ...

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 ...

CWSCCM combines cutting-edge biosensing techniques for continuous cortisol monitoring, paving the way for personalized ...

Scientists have made a breakthrough in eco-friendly batteries that not only store more energy but could also help tackle greenhouse gas emissions. Lithium-CO2 'breathing' batteries release power while ...

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 ...

The use of light signals to connect electronic components is a key element of today's data communication technologies, ...

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

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many ...