Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches

Kestutis Aidas; Andreas Møgelhøj; Hanna Kjær; Christian Benedikt Nielsen; Kurt Valentin Mikkelsen; Kenneth Ruud; Ove Christiansen; Jacob Kongsted

Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches

Kestutis Aidas, Andreas Møgelhøj, Hanna Kjær, Christian Benedikt Nielsen, Kurt Valentin Mikkelsen, Kenneth Ruud, Ove Christiansen, Jacob Kongsted

Department of Chemistry

63 Citations (Scopus)

Original language	English
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	20
Pages (from-to)	4199-4210
Publication status	Published - 2007

Cite this

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title = "Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches",

author = "Kestutis Aidas and Andreas M{\o}gelh{\o}j and Hanna Kj{\ae}r and Nielsen, {Christian Benedikt} and Mikkelsen, {Kurt Valentin} and Kenneth Ruud and Ove Christiansen and Jacob Kongsted",

year = "2007",

language = "English",

volume = "111",

pages = "4199--4210",

journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",

issn = "1089-5639",

publisher = "American Chemical Society",

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T1 - Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches

AU - Aidas, Kestutis

AU - Møgelhøj, Andreas

AU - Kjær, Hanna

AU - Nielsen, Christian Benedikt

AU - Mikkelsen, Kurt Valentin

AU - Ruud, Kenneth

AU - Christiansen, Ove

AU - Kongsted, Jacob

PY - 2007

Y1 - 2007

M3 - Journal article

SN - 1089-5639

VL - 111

SP - 4199

EP - 4210

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 20

ER -