Nature Research Intelligence Topics Topic summaries Physical Sciences Condensed Matter Physics Condensed Matter Modelling and Density Functional Theory Condensed matter modelling encompasses a ...

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 ...

This research identifies failures in existing SIC methods and paves the way for refining DFT. "Transition metals are essential in our lives, and as we increase the accuracy of modeling through density ...

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 ...

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, ...

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, ...

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) ...

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

This month, researchers at University of Jyväskylä in Finland pulled off a breakthrough in hydrogen production. Led by ...