279 citations · 425 across the 7 of their papers we have counts for
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Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections
Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes +4
Fast and accurate chemical shielding estimators are essential for shielding-driven Nuclear Magnetic Resonance (NMR) crystallography. Machine-learning models for shielding predictio…
Robust nuclear hyperpolarization of small molecules through intermolecular transfer of parahydrogen-derived polarization
Bogdan A. Rodin, Anna Parker, Laurynas Dagys +12
The recent advent of hyperpolarization techniques, which can enhance NMR signals by several orders of magnitude relative to thermally polarized samples, has enabled applications tr…
Quantum-corrected NMR crystallography at scale
Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes +4
Structure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, comp…