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• W2058049261 endingPage "21407" @default.
• W2058049261 startingPage "21403" @default.
• W2058049261 abstract "We present the first density functional theory based calculations of NMR shielding parameters for a transition metal nucleus using periodic boundary conditions. These calculations employ the gauge-including projected augmented-wave pseudopotential approach. The quality of this method is discussed by comparing experimental and calculated chemical shift tensor eigenvalues for the quadrupolar 51V nucleus in the diamagnetic solid-state compound AlVO4. Furthermore, the combination of shielding tensor with fast and accurate projector augmented-wave electric field gradient tensor calculations allows us to determine the relative orientation of these two tensors." @default.
• W2058049261 created "2016-06-24" @default.
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• W2058049261 date "2006-10-06" @default.
• W2058049261 modified "2023-10-02" @default.
• W2058049261 title "First-Principles Calculations within Periodic Boundary Conditions of the NMR Shielding Tensor for a Transition Metal Nucleus in a Solid State System: The Example of ⁵¹V in AlVO₄" @default.
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• W2058049261 doi "https://doi.org/10.1021/jp0648137" @default.
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• W2058049261 hasPublicationYear "2006" @default.
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