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 ...
Morning Overview on MSN

New method predicts how stretching metals shifts catalytic activity

A computational method published in Cell Reports Physical Science offers a transferable way to predict how lattice strain ...
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 ...
C&EN

Density functional theory error discovered

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...

FluxMateria Launches Physics-Based Screening Platform. 3.6 Million x Faster Than DFT, No AI

A breakthrough deterministic physics kernel delivers molecular, materials, and reaction screening across three ...
Semiconductor Engineering

A Practical Approach To DFT For Large SoCs And AI Architectures, Part I

The traditional processors designed for general-purpose applications struggle to meet the computing demands and power budgets of artificial intelligence (AI) or machine leaning (ML) applications.
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) ...