Modelling chemical processes in explicit solvents with machine learning potentials
Solvent effects influence all stages of the chemical processes, modulating the stability of intermediates and transition states, as well as altering reaction rates and product ratios. However, accurately modelling these effects remains challenging. Here, we present a general strategy for generating...
| Main Authors: | , , |
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| Format: | Internet publication |
| Language: | English |
| Published: |
2023
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