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Author

Rob Schurko

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2 papers indexed here

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Oct 2026

Pushing the limits of NMR crystallography: a study on three forms of glycylglycine.

NMR crystallography (NMRX), which integrates solid-state NMR (SSNMR) spectroscopy, X-ray diffraction (XRD), and density functional theory (DFT) calculations, provides deeper insight into crystal structures than any of these methods individually. With the goal of pushing the limits of NMRX, we have characterized three s...

Sean T. Holmes, Aaron M. Viggiano, Christine L. Plavchak et al. · 0 citations
Open access Sep 2026

Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

The resulting MLIP/ShiftML3 workflow reduces computational costs by at least three orders of magnitude, making high-accuracy NMR crystallography accessible without HPC infrastructure, and opening the door to fast molecular dynamics simulations at the hybrid DFT level.

Shubha S. Gunaga, Rob Schurko, Sean T. Holmes et al. · 3 citations

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