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- W2892021898 abstract "The representation of nuclear magnetic resonance (NMR) tensors as surfaces on three-dimensional molecular models is an information-rich presentation that highlights the geometric relationship between tensor principal components and the underlying molecular and electronic structure. Here, we describe a new computational tool, TensorView, for depicting NMR tensors on the molecular framework. This package makes use of the graphical interface and built-in molecular display functionality present within the Mathematica programming environment and is robust for displaying tensor properties from a broad range of commercial and user-specific computational chemistry packages. Two mathematical forms for representing tensor interaction surfaces are presented, the popular ellipsoidal construct and the more technically correct ovaloid form. Examples are provided for chemical shielding and shift tensors, dipole-dipole and quadrupolar couplings, and atomic anisotropic displacement parameters (thermal ellipsoids) derived from NMR crystallography." @default.
- W2892021898 created "2018-09-27" @default.
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- W2892021898 date "2018-11-06" @default.
- W2892021898 modified "2023-10-03" @default.
- W2892021898 title "TensorView: A software tool for displaying NMR tensors" @default.
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- W2892021898 doi "https://doi.org/10.1002/mrc.4793" @default.
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