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• W1978786688 abstract "We present a method for the first principles density functional calculation of relativistic all-electron nuclear magnetic resonance chemical shifts using pseudopotentials. The method is based on the gauge including projector augmented wave approach of Pickard and Mauri [Phys. Rev. B 63, 245101 (2001)]. Relativistic effects are included at the level of the scalar-relativistic zeroth-order regular approximation. The method allows chemical shifts of large, low symmetry structures containing heavy elements to be calculated efficiently. We demonstrate its success for a range of Se and Te containing molecules." @default.
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• W1978786688 date "2003-03-18" @default.
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• W1978786688 title "Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation" @default.
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• W1978786688 doi "https://doi.org/10.1063/1.1541625" @default.
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