2 papers
physics.chem-ph2024
Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?
Marcus Schwarting, Nathan A. Seifert, Michael J. Davis +3
Rotational spectroscopy is the most accurate method for determining structures of molecules in the gas phase. It is often assumed that a rotational spectrum is a unique "fingerprin…
physics.comp-ph2023★ 27 cited
Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization
Yiming Chen, Chi Chen, Inhui Hwang +9
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes loca…