Tag: density functional theory

Chemists have used an eco-friendly bismuth catalyst to synthesize pyridopyrimidine compounds in high yields, with laboratory tests and extensive computer ...

A new density functional theory study identifies a magic-number five-atom rhenium-palladium cluster with exceptional stability and suggests the nanoalloys could ...

A new browser-based platform called GANSU Lite runs full quantum chemistry calculations, from Hartree–Fock to coupled cluster and vibrational analysis, ...

A DFT-driven study of the antihistamine hydroxyzine reveals a nonlinear optical response several times stronger than urea, hinting that everyday ...

Researchers have grown bilayer molybdenum disulfide with 1H stacking by chemical vapour deposition, restoring the direct band gap and strong ...

Physicists report a record anomalous Hall conductivity in the kagome antiferromagnet YMn6Sn6, driven by field-induced spin canting that reshapes momentum-space ...

Researchers at Hainan University have designed an iron-tin dual single-atom catalyst that accelerates oxygen reduction in alkaline seawater while blocking ...

A new review argues that integrating density functional theory with machine learning has matured into a powerful, experimentally validated engine ...

A new open-source Python package called QEGuard applies explicit eligibility checks before allowing parameters from prior Quantum ESPRESSO simulations to ...

A new computational study reveals that quantum electron sharing between atoms, rather than classical electrostatics, drives the exceptional stability of ...