Tag: adsorption energy

New density functional theory calculations show that atomically thin MnBi2Te4 reversibly adsorbs hydrogen molecules while preserving its magnetism, making it ...

Rolicyclidine, a potent dissociative arylcyclohexylamine structurally related to phencyclidine (PCP), has long posed a formidable analytical challenge for clinical toxicologists, ...

A new review in the Journal of Materials Science maps how machine learning, from graph neural networks to large language ...

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 ...