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TensorView: A software tool for displaying NMR tensors.

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.

SUBMITTER: Young RP

PROVIDER: S-EPMC6736611 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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TensorView: A software tool for displaying NMR tensors.

Young Robert P RP Lewis Corbin R CR Yang Chen C Wang Luther L Harper James K JK Mueller Leonard J LJ

Magnetic resonance in chemistry : MRC 20181106 5

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 with ...[more]

PMID: 30230009

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TensorView: A software tool for displaying NMR tensors.

Publications

TensorView: A software tool for displaying NMR tensors.

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