Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

Journal of Computational Chemistry

Volumn 28, Issue 15, 2007, Pages 2431-2442

  Wu, Anan ^a   Zhang, Ying ^a   Xu, Xin ^a   Yan, Yuing ^b  

^a XIAMEN UNIVERSITY   (China)

^b HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

Chemical shifts; Density functional theory; GIAO; Magnetic shieldings; Nuclear magnetic resonance

Indexed keywords

DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE; WAVE FUNCTIONS;

CORRELATION FUNCTIONALS; EXCHANGE CORRELATION FUNCTIONALS; MAGNETIC SHIELDING CONSTANTS;

ELECTROMAGNETIC SHIELDING;

EID: 35348983555     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20641     Document Type: Article

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