grant

Towards Transferable Machine Learning Interatomic Potentials for Reactive Organic Chemistry in Solution

Organization UKRILocation United Kingdom
UKRIUK ResearchGrantActive
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Reactions in liquid phase are central to research and industry involving synthetic organic chemistry. Solvents influence reaction mechanism and rate in complicated ways involving non-covalent interactions and proton transfers. Solvent effects are not yet completely understood. Computer simulation can aid the understanding of solvent effects…

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Towards Transferable Machine Learning Interatomic Potentials for Reactive Organic Chemistry in Solution — UKRI | United | Dev Procure