Protonation-state-dependent charge transfer to solvent in aqueous L-cysteine
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Data supporting the paper "Protonation-state-dependent charge transfer to solvent in aqueous L-cysteine probed by resonant Auger--Meitner spectroscopy". Contents: - Molecular Dynamics: starting geometry, CP2K input file, and simulated BOMD trajectory (stride 20), for solvated L-cysteine geometry at pH 5 and pH 12., respectively- S 1s XAS spectrum: CP2K input, output, pdos, TP-HH spectrum files for each 100 sampled geometries at pH 5 and pH 12, respectively.
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Zenodo创建时间：
2026-09-30
