Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

The Journal of Physical Chemistry B 2026

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Authors: Chuntian Cao, Boyang Li, Armando Rodriguez Campos, Alexis Pace, Joshua J. Kas, Xifan Wu, Lu Ma, Dali Yang, Wei Xu, Shinjae Yoo, Esther S. Takeuchi, Kenneth J Takeuchi
+3 more Shan Yan, Amy C. Marschilok, Deyu Lu
DOI: 10.1021/acs.jpcb.6c00464
Cited by: 1
References: 63

Abstract

solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (

Fields of Study & Subjects

Machine Learning in Materials Science Spectroscopy and Quantum Chemical Studies Electrocatalysts for Energy Conversion

Publication details

Journal / source
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Volume
130
Issue
19
Pages
5084–5096
Publication date
28 April 2026
Language
EN