Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems

Journal of Physical Chemistry A

Volumn 117, Issue 51, 2013, Pages 14209-14219

  Komorovsky, Stanislav ^a,b   Repisky, Michal ^a,b   Ruud, Kenneth ^a   Malkina, Olga L ^b   Malkin, Vladimir G ^b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARK CALCULATIONS; ELECTRONIC G-TENSORS; GAUGE-INCLUDING ATOMIC ORBITALS; HYPERFINE COUPLING TENSORS; PARAMAGNETIC DOUBLET; PARAMAGNETIC SYSTEMS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; TEMPERATURE DEPENDENT;

BENCHMARKING; DENSITY FUNCTIONAL THEORY; HAMILTONIANS; PARAMAGNETISM; QUANTUM CHEMISTRY; SHIELDING; SOFTWARE PACKAGES;

TENSORS;

EID: 84891480078     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp408389h     Document Type: Article

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