Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics

Andreas Møgelhøj, Kestutis Aidas, Kurt Valentin Mikkelsen, Stephan P. A. Sauer, Jacob Kongsted

41 Citations (Scopus)

Abstract

Udgivelsesdato: 3. April 2009

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title = "Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics",

abstract = "Udgivelsesdato: 3. April 2009",

author = "Andreas M{\o}gelh{\o}j and Kestutis Aidas and Mikkelsen, {Kurt Valentin} and Sauer, {Stephan P. A.} and Jacob Kongsted",

year = "2009",

doi = "10.1063/1.3098255",

language = "English",

volume = "130",

pages = "134508",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "13",

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TY - JOUR

T1 - Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics

AU - Møgelhøj, Andreas

AU - Aidas, Kestutis

AU - Mikkelsen, Kurt Valentin

AU - Sauer, Stephan P. A.

AU - Kongsted, Jacob

PY - 2009

Y1 - 2009

N2 - Udgivelsesdato: 3. April 2009

AB - Udgivelsesdato: 3. April 2009

U2 - 10.1063/1.3098255

DO - 10.1063/1.3098255

M3 - Journal article

C2 - 19355752

SN - 0021-9606

VL - 130

SP - 134508

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 13

ER -