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  NMR chemical shifts in periodic systems from first principles

Sebastiani, D., Goward, G., Schnell, I., & Parrinello, M. (2002). NMR chemical shifts in periodic systems from first principles. Computer Physics Communications, 147(1-2), 707-710.

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 Creators:
Sebastiani, Daniel1, Author              
Goward, G., Author
Schnell, Ingo1, Author              
Parrinello, M., Author
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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Free keywords: density functional theory; ab initio NMR chemical shifts; periodic boundary conditions; imidazole crystal
 Abstract: A recently developed ab-initio method for the calculation of NMR chemical shifts and magnetic susceptibilities in systems under periodic boundary conditions is presented and applied to a hydrogen-bonded molecular crystal. The calculations can unambiguously assign the chemical shifts to individual atoms in experimental spectra, and can further serve for the validation of simulated atomic trajectories and geometries. Apart from the example presented, the method can be applied to crystalline and amorphous insulators, as well as to isolated molecules using a supercell technique. The results are in good agreement with experiment. (C) 2002 Elsevier Science B.V. All rights reserved.

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Language(s): eng - English
 Dates: 2002-08-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28631
ISI: 000177824600153
Other: P-02-84
 Degree: -

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Title: Computer Physics Communications
  Alternative Title : Comput. Phys. Commun.
Source Genre: Journal
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Publ. Info: -
Pages: - Volume / Issue: 147 (1-2) Sequence Number: - Start / End Page: 707 - 710 Identifier: ISSN: 0010-4655