Tag: density functional theory

An ethanolic extract of the widespread weed Cosmos sulphureus inhibited mild steel corrosion in hydrochloric acid by up to 92.77 ...

Researchers have developed an interpretable multitask deep learning framework, trained on density functional theory calculations, that simultaneously predicts how strongly ...

A machine-learning-driven statistical analysis of a six-metal high-entropy alloy reveals that its CO tolerance in alkaline hydrogen oxidation arises from ...

Researchers have combined quantum-mechanical simulations, neural networks, and Bayesian statistics to cut the voltage prediction error of a physics-based lithium-ion ...

First-principles calculations show that swapping A-site atoms in MA2N4 two-dimensional materials yields five compounds, including MoC2N4 and ZrGe2N4, capable of ...

Scientists converted a polysaccharide from the medicinal plant Polygonatum cyrtonema Hua into Schiff-base-functionalized carbon dots that anchor silver nanoparticles for ...

First-principles calculations reveal that hydrostatic pressure drives layered cadmium iodide through a semiconductor-to-metal transition and a topological insulating phase near ...

A new first-principles study shows how the symmetry reduction from cubic to monoclinic zirconia lifts electronic degeneracy and produces strong ...

Researchers show that ultranarrow peaks in pore size distributions of nitrogen-doped carbons are artefacts of specific gas adsorption at atomically ...

A new computational study shows that the complex hydride K2NiH6 can store hydrogen densely and release it near room temperature ...