3 papers
physics.chem-ph2026
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…
physics.chem-ph2026
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…
physics.chem-ph2025
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…