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.
· Chemical Science · 3 citations