Journal ArticleDOI
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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This article is published in Journal of the American Chemical Society.The article was published on 1990-11-01. It has received 5862 citations till now. The article focuses on the topics: Chemical shift & Atomic orbital.read more
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Coupled Hartree–Fock calculations of molecular magnetic properties annihilating the transverse paramagnetic current density
TL;DR: The reliability of the continuous transformations of origin of the current density method, which makes the transverse paramagnetic current vanish (CTOCD•PZ), for the prediction of nearly gauge-origin independent molecular magnetic susceptibility and gauge-independent nuclear magnetic shielding, is proved on the basis of a fairly large number of calculations.
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Isolation and Characterization of Sc2C2@C68: A Metal‐Carbide Endofullerene with a Non‐IPR Carbon Cage
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Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons.
TL;DR: Calculations of the ring-current profile show that the ring current of benzene is not transported by the pi electrons on both sides of the molecular ring, and the strongest diatropic ring current flows on the outside of the rings and in the ring plane.
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Ab initio determination of the induced ring current in aromatic molecules
Jonas Juse′lius,Dage Sundholm +1 more
TL;DR: In this paper, the strength of the induced aromatic ring current and the size of the current ring are obtained from nuclear magnetic shieldings calculated in discrete points along a line perpendicular to the molecular plane starting at the center of the molecule.
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Chemical shifts and three-dimensional protein structures.
TL;DR: Rather than simply being a necessary prerequisite for multidimensional NMR, chemical shifts and chemical shift non-equivalence due to folding are now beginning to be useful for structural characterization.