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 ...

Proteins interacting with cell membranes play a vital role in countless biological processes, from how cells communicate to how they respond to external signals like hormones or medications.

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 ...

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 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 ...

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 sustainable production of fuels and value-added chemicals from biomass is a cornerstone of the future bioeconomy.

A research team from the Qingdao Institute of Bioenergy and Bioprocess Technology of the Chinese Academy of Sciences, along ...

A team of researchers in China has demonstrated a novel dual-solvent process in 4-terminal carbon CsPbBr3 perovskite solar cells that achieve 10.18% power conversion efficiency. They have also built a ...

A straightforward mechanochemistry method can break down problematic PFAS compounds while simultaneously recovering the ...

According to a research published in Physical Review B, researchers from the Institute of Solid State Physics, the Hefei ...

Get Instant Summarized Text (Gist) Density functional theory (DFT) is crucial for modeling electron behavior but suffers from self-interaction errors, particularly in transition metals. Recent ...