Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces
The ‘ in silico ’ exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools have gained a lot of attention in the field of molecular sciences and simu...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ab81b5 |