This is a heavily interactive web application, and JavaScript is required. Simple HTML interfaces are possible, but that is not what this is.
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Matthias Kellner
matthiaskellner.bsky.social
did:plc:utookwkettdoqxde7x2t44wr
First, we generate a pool of candidate structures and then select the one whose calculated chemical shieldings best match the experimental measurements. Because shielding calculations quickly become the computational bottleneck, machine-learning (ML) models can substantially reduce the cost.
2025-08-25T08:53:31.943Z