Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

Magnetic Resonance in Chemistry

Volumn 42, Issue SPL.ISS.1, 2004, Pages

  Benzi, Caterina ^a   Crescenzi, Orlando ^a   Pavone, Michele ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

Chemical shifts; Density functional theory; NMR; Solution

Indexed keywords

CARBONYL COMPOUNDS; CHEMICAL SHIFT; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; MOLECULAR DYNAMICS; MOLECULES;

CASE-STUDIES; CONCEPTUAL PROBLEMS; CONDENSED PHASE; CONDENSED PHASIS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL-THEORY; INTEGRATED TOOLS; NMR CHEMICAL SHIFTS; NUMERICAL PROBLEMS; [CARBONYL;

DENSITY FUNCTIONAL THEORY;

EID: 12344331148     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1447     Document Type: Article

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