279 citations · 425 across the 7 of their papers we have counts for
7 papers
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…
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…
Hyperpolarized solution-state NMR spectroscopy with optically polarized crystals
Tim R. Eichhorn, Anna J. Parker, Felix Josten +22
Nuclear spin hyperpolarization provides a promising route to overcome the challenges imposed by the limited sensitivity of nuclear magnetic resonance. Here we demonstrate that diss…
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter +3
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually pr…
Chemical Shifts in Molecular Solids by Machine Learning
Federico M. Paruzzo, Albert Hofstetter, Félix Musil +3
The calculation of chemical shifts in solids has enabled methods to determine crystal structures in powders. The dependence of chemical shifts on local atomic environments sets the…