Medium effects on 51V NMR chemical shifts: A density functional study

Chemistry - A European Journal

Volumn 7, Issue 20, 2001, Pages 4487-4494

  Bühl, Michael ^a   Parrinello, Michele ^b,c,d  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^d ETH ZURICH   (Switzerland)

Author keywords

Density functional calculations; Molecular dynamics; NMR spectroscopy; Solvent effects; Vanadium

Indexed keywords

COMPUTER SIMULATION; NUCLEAR MAGNETIC RESONANCE; POLARIZATION; THERMAL EFFECTS; VANADIUM; WATER;

COORDINATION NUMBER;

MOLECULAR DYNAMICS;

SOLVENT; VANADIUM; WATER;

ARTICLE; MOLECULAR DYNAMICS; POLARIZATION; PROTON NUCLEAR MAGNETIC RESONANCE; SIMULATION; SOLVATION; TEMPERATURE;

EID: 0035886799     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20011015)7:20<4487::AID-CHEM4487>3.0.CO;2-G     Document Type: Article

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