By bringing the long-standing and opposing views of quantum mechanics together to form a single cohesive theory, a research ...

U.S. scientists used density functional theory to reveal how sodium ions are stored in nanoporous carbon anodes for sodium-ion batteries, identifying dual ionic and metallic storage mechanisms within ...

Neurodegenerative disorders are defined by progressive neuronal dysfunction and death, in which oxidative stress is recognized as a central contributor to ...

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO2 reduction, oxygen ...

Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany Department of Chemical Engineering, Indian Institute of Science, Bengaluru, ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. We develop constrained nuclear-electronic orbital density functional theory (CNEO–DFT) ...

This repository contains the code and data for the paper Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids, published in npj Computational ...

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 electrons, ...

Abstract: Reliable and accurate wind power prediction is fundamental for efficient operation of wind energy system. However, the stochasticity and volatility cause a lot of colored noises, making wind ...

The pressing need for effective greenhouse gas emission reduction strategies has intensified the focus on converting CO 2 and methane (CH 4) into useful chemicals like syngas. The dry reforming of ...