Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory
Article in Solid State Nuclear Magnetic Resonance (August 2024)
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Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals
Article in Physical Review B (July 2024)
Predicting 51V nuclear magnetic resonance observables in molecular crystals
Article in Magnetic Resonance in Chemistry (December 2023)