Simulating the ghost: quantum dynamics of the solvated electron
The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.
Main Authors: | Jingang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, Vladimir V. Rybkin |
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Format: | Article |
Language: | English |
Published: |
Nature Publishing Group
2021-02-01
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Series: | Nature Communications |
Online Access: | https://doi.org/10.1038/s41467-021-20914-0 |
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