Theoretical determination of the NMR spectrum of liquid ethanol

Journal of Physical Chemistry A

Volumn 113, Issue 1, 2009, Pages 291-297

  Zarzycki, Piotr ^a,b   Rustad, James R ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGES; BASIS SETS; CLASSICAL MOLECULAR DYNAMICS; DENSITY-FUNCTIONAL METHODS; EXCHANGE AND CORRELATION FUNCTIONALS; GOOD CORRELATIONS; NMR CHEMICAL SHIFTS; NMR SPECTRUM; OPTIMIZED CONFIGURATIONS; POPULATION ANALYSIS; SOLVATION SHELLS; SOLVENT MOLECULES;

CHEMICAL SHIFT; DYNAMICS; ETHANOL; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTONS; SOLVATION; SOLVENTS;

ORGANIC SOLVENTS;

EID: 62149127819     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805737a     Document Type: Article

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