The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation

Molecular Physics

Volumn 111, Issue 16-17, 2013, Pages 2544-2554

  Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

chemical shifts; density functional theory; NMR; relativistic effects

Indexed keywords

EXCHANGE-CORRELATIONS; FULLY RELATIVISTIC CALCULATIONS; NUCLEAR MAGNETIC SHIELDINGS; PROTON CHEMICAL SHIFTS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; RELATIVISTIC EFFECTS; SPIN-ORBIT COUPLINGS; ZEROTH-ORDER REGULAR APPROXIMATIONS;

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; MERCURY (METAL); NUCLEAR MAGNETIC RESONANCE; SHIELDING;

ATOMS;

EID: 84885178206     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.796415     Document Type: Article

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