The electron transfer coordinate of the Marcus–Hush model is recovered from ab initio calculations.
Thermosalience in an anthracene-thiocarboxamide occurs due to strong anisotropic thermal expansion, and the solid responds uniquely to different external stimuli.
Heavy fermion characteristics and potential superconductivity are observed in the partially vacancy-ordered Y4FexGe8.
fo Discover chemically novel MOFs using CHEM-AD, an unsupervised machine learning pipeline. We leverage autoencoders for structural anomaly detection to expand reticular design and enhance material dataset reliability.
Supervised discretization ‘declutters’ chemical sensor data to sharpen the observed differences between classes and improve multivariate classification models.