Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

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 ...
CU Boulder News & Events

Density functional theory

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...
Nature

Density Functional Theory and Its Applications in Fluid Systems

Density functional theory (DFT) has emerged as a robust computational framework for analysing fluid systems at the molecular level, offering detailed insights into phase behaviour, interfacial ...
C&EN

Machine learning solves a long-standing DFT problem

Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...
Nature

Magnesium Clusters And Density Functional Theory

Magnesium clusters have emerged as a vital subject in nanomaterials research, offering a window into the unique properties that arise at the atomic scale. These clusters, aggregates of a few to ...
EurekAlert!

Figure 4: Density Functional Theory (DFT) calculations of CO₂ hydrogenation on the surfaces of pure iron sulfide and manganese-doped iron sulfide. (IMAGE)

Figure 3: Simulated reaction of metal-doped iron sulfides catalyzing the H₂-driven reduction of CO₂ under various terrestrial hot spring conditions. Figure 4: Density Functional Theory (DFT) ...
EurekAlert!

Impact of pressure on perovskite MSnX3 (M = Li, Na; X = Cl, Br, I): A density functional theory study

In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...