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Author

F. Mentink-Vigier

2 papers indexed here

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Open access Sep 2026

Observation of Electron Spin Dynamics on Hundreds-of-Microseconds Timescales in High-Field Magic Angle Spinning EPR

Dynamic nuclear polarization (DNP) efficiency critically depends on electron–nuclear polarization transfer, necessitating a thorough understanding of electron spin dynamics under DNP-relevant conditions, namely, high magnetic fields and magic angle spinning (MAS). While high-field electron paramagnetic resonance (EPR)...

Sudipta Khamrui, Orit Nir-Arad, F. Mentink-Vigier et al. · 0 citations
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. · 3 citations

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