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cond-mat.soft2025
Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution
Eemeli A. Eronen, Johannes Niskanen
We present a structural interpretation of statistical variability in simulated liquid-phase UV--visible absorption spectra. We analyze the significant variation of the spectral res…
cond-mat.soft2023★ 6 cited
Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy
Eemeli A. Eronen, Anton Vladyka, Florent Gerbon +2
We apply a recently developed technique utilizing machine learning for statistical analysis of computational nitrogen K-edge spectra of aqueous triglycine. This method, the emulato…