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  NMR chemical shifts in proton conducting crystals from first principles

Sebastiani, D., Goward, G., Schnell, I., & Spiess, H. W. (2003). NMR chemical shifts in proton conducting crystals from first principles. Journal of Molecular Structure: Theochem, 625(1-3), 283-288.

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 Creators:
Sebastiani, Daniel1, Author           
Goward, G., Author
Schnell, Ingo1, Author           
Spiess, Hans Wolfgang1, Author           
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 Abstract: We compute the hydrogen 1H NMR chemical shift spectra of proton conducting crystals using a recently developed density functional theory method for systems under periodic boundary conditions. Comparison with experimental spectra yields an excellent agreement. Thus, besides of unambiguously assigning the chemical shifts to individual atoms, the calculations can also characterize the microscopic hydrogen bonding structure of this class of materials. Apart from the example presented, the method can be applied to crystalline and amorphous insulators and semiconductors, as well as to isolated molecules using a supercell technique. It is implemented in CPMD, a state-of-the-art pseudopotential plane wave DFT package.

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Language(s): eng - English
 Dates: 2003
 Publication Status: Issued
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 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 50195
Other: P-03-135
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Title: Journal of Molecular Structure: Theochem
  Alternative Title : J. Mol. Struc: THEOCHEM
Source Genre: Journal
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Pages: - Volume / Issue: 625 (1-3) Sequence Number: - Start / End Page: 283 - 288 Identifier: -