Tag: density functional theory

A new study shows graphene oxide and reduced graphene oxide can remove nearly all Rhodamine B dye from water within ...

A first-principles DFT study shows that nitrogen and oxygen co-doping, together with carboxylic acid functionalization, narrows the electronic gap of ...

Researchers in Madrid have extended the century-old Lorentz–Lorenz relation with a molecular shape factor computed from quantum-chemical charge densities, cutting ...

Researchers in Japan and Israel have engineered nitrogen-enriched blue pigment molecules into platinum-free fuel cell catalysts that achieve a record ...

A comprehensive DFT study of the fluorinated triazolopyrimidine sulfonamide DTPB reveals strong nonlinear optical performance, stable delocalized electronic structure, and ...

Researchers identified three short peptides from beech mushrooms that enhance the perception and duration of saltiness, pointing toward tastier low-sodium ...

Researchers synthesized multi-walled carbon nanotube/gallium selenide nanocomposites by pulsed laser ablation in liquid and used DFT calculations to reveal how ...

Researchers at the Indian Institute of Science built a machine learning framework mapping nearly 10,000 reactions in CO2 hydrogenation on ...

Chemists have synthesized a bis-benzimidazole diamide that protects mild steel in sulfuric acid with up to 99 percent inhibition efficiency, ...

Researchers converted spinach leaf extract into nitrogen-rich reduced graphene oxide that detects dopamine in human serum with high sensitivity, backed ...