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 ...
Nature

Density Functional Theory in Molecular Spectroscopy and Structure Analysis

Density Functional Theory (DFT) has emerged as an indispensable tool in the study of molecular spectroscopy and structure analysis, providing detailed insights into the electronic and geometric ...
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 ...
AZOM

Density Functional Theory Applied to Optoelectronical Properties of Graphene

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...
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, ...
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!

Machine-learning guides discovery of multi-principal element alloys as electrocatalyst for hydrogen evolution reaction

This study develops an ML-assisted approach for accelerating the discovery of HER electrocatalysts in multi-principal element ...