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Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5

Danny Vanpoucke (UGent)
Author
Organization
Project
3G080209
Abstract
The image shows an isosurface of Hirshfeld-I “atoms in molecules” for Ti-doped CeO2, taken at an electron density of 0.03e/A3, as presented by Danny E. P. Vanpoucke, Patrick Bultinck, and Isabel Van Driessche on page 405. The cubic Ce0.75Ti0.25O2 unit cell is shown along the 111 direction. The different atoms are still clearly distinguishable at this iso-surface level, and show the Ti atom in the corners to be much smaller than the Ce atoms on the sides. In this issue, this implementation of the Hirshfeld- I method for solids is published back to back with a Comment from Thomas A. Manz and the authors' Reply.
Keywords
solids, Hirshfeld-I, ceria, simulation

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Citation

Please use this url to cite or link to this publication:

Chicago
Vanpoucke, Danny. 2013. “Extending Hirshfeld I: Cover Image Journal of Computational Chemistry, Volume 34, Issue 5.” Journal of Computational Chemistry.
APA
Vanpoucke, Danny. (2013). Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5. JOURNAL OF COMPUTATIONAL CHEMISTRY.
Vancouver
1.
Vanpoucke D. Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2013. p. i–ii.
MLA
Vanpoucke, Danny. “Extending Hirshfeld I: Cover Image Journal of Computational Chemistry, Volume 34, Issue 5.” JOURNAL OF COMPUTATIONAL CHEMISTRY 2013 : i–ii. Print.
@misc{3105668,
  abstract     = {The image shows an isosurface of Hirshfeld-I {\textquotedblleft}atoms in molecules{\textquotedblright} for Ti-doped CeO2, taken at an electron density of 0.03e/A3, as presented by Danny E. P. Vanpoucke, Patrick Bultinck, and Isabel Van Driessche on page 405. The cubic Ce0.75Ti0.25O2 unit cell is shown along the 111 direction. The different atoms are still clearly distinguishable at this iso-surface level, and show the Ti atom in the corners to be much smaller than the Ce atoms on the sides. In this issue, this implementation of the Hirshfeld- I method for solids is published back to back with a Comment from Thomas A. Manz and the authors' Reply.},
  author       = {Vanpoucke, Danny},
  issn         = {1096-987X},
  keyword      = {solids,Hirshfeld-I,ceria,simulation},
  language     = {eng},
  number       = {5},
  pages        = {i--ii},
  series       = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  title        = {Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5},
  url          = {http://dx.doi.org/10.1002/jcc.23239},
  volume       = {34},
  year         = {2013},
}

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