Výsledky vyhledávání - "Amy K. Pyles"

Computation of through-space NMR shielding effects by functional groups common to peptides

Autor: David M. Loveless, Kristin L. Main, Ned H. Martin, Amy K. Pyles

Publikováno v: Journal of Molecular Graphics and Modelling. 25:1-9

The GIAO-HF method in Gaussian 03 was employed to calculate the isotropic shielding values of a covalently bonded hydrogen probe and to predict the through-space proton NMR shielding increment surfaces near models of simple structures containing func

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cad6432e8ab05815f916b59106037b2a
https://doi.org/10.1016/j.jmgm.2005.10.007

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Computation of through-space NMR shielding effects by aromatic ring-cation complexes: substantial synergistic effect of complexation

Autor: Kristin L. Main, Ned H. Martin, Amy K. Pyles

Publikováno v: Journal of molecular graphicsmodelling. 25(6)

The HF-GIAO method in Gaussian 03 was employed to calculate the NMR isotropic shielding values of a diatomic hydrogen probe and to predict the through-space proton NMR shielding increment surfaces above benzene complexed with ammonium, lithium, sodiu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8394a09eb9238d9ddc2254916072cf6d
https://pubmed.ncbi.nlm.nih.gov/16959511

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