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Oct 28

Cover Image of Journal of Computational Chemistry : Extending Hirshfeld-I

Authors: Danny E. P. Vanpoucke
Journal: J. Comput. Chem. 34(5), i-ii (2013)
doi: 10.1002/jcc.23239
IF(2013): 3.601
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pdf: <J.Comput.Chem.>

Abstract

The image shows an isosurface of Hirshfeld-I “atoms in molecules” for Ti-doped CeO2, taken at an electron density of 0.03e/Å3, 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.


Cover of Journal of Computational Chemistry: Volume 34, Issue 5, feb. 15, 2013