Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals.

Alberto Fernández-Alarcón Jochen Autschbach

Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2023)

The front cover artwork is provided by Dr. Alberto Fernández-Alarcón. The image symbolizes the interactions of a molecule, via its orbitals, with an electromagnetic field, to produce the spectroscopic signals observed in NMR. Read the full text of the Concept at 10.1002/cphc.202200667.

Keyphrases

density functional theory
magnetic resonance
single molecule
solid state
high resolution
molecular dynamics
molecular docking
deep learning
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mass spectrometry
molecular dynamics simulations
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