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Behavior of [2.2]paracyclophane in magnetic fields: a survey of the magnetic response properties from chemical shift tensor maps
(ELSEVIER SCIENCE PUBLISHERS B.V., 2011)
Ontogenetic habitat shift of an herbivorous crab: a chemically mediated defense mechanism?
(UNIV VALPARAISO, 2011)
Intramolecular interactions in alpha-mono-substituted acetic acids through C-13 NMR chemical shifts and theoretical calculations
(Canadian Soc Analytical Sciences & SpectroscopyOttawaCanadá, 2000)
Correlation between H-1 NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory
(2016)
Association of n-hexanol molecules in cyclohexane forming clusters is studied by DFT and H-1 NMR. Geometry optimization, corrected binding energies, charge distributions, charge transfer energies, and 1H NMR chemical shifts ...
Pressure Dependence of N-15 Chemical Shifts in Model Peptides Ac-Gly-Gly-X-Ala-NH2
(MDPI AGBASEL, 2012)
High pressure NMR spectroscopy has developed into an important tool for studying conformational equilibria of proteins in solution. We have studied the amide proton and nitrogen chemical shifts of the 20 canonical amino ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2014)
Physics-based method to validate and repair flaws in protein structures
(National Academy of Sciences, 2013-10)
A method that makes use of information provided by the combination of 13Cα and 13Cβ chemical shifts, computed at the density functional level of theory, enables one to (i) validate, at the residue level, conformations of ...