11 citations · 11 across the 3 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…
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…
A deep learning model for chemical shieldings in molecular organic solids including anisotropy
Matthias Kellner, Jacob B. Holmes, Ruben Rodriguez-Madrid +4
Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous mo…