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Cover Image, Volume 34, Issue 5
Author(s) -
Vanpoucke, Danny
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23239
Subject(s) - isosurface , cover (algebra) , atom (system on chip) , image (mathematics) , crystallography , citation , volume (thermodynamics) , surface (topology) , computer science , physics , combinatorics , library science , chemistry , mathematics , visualization , geometry , artificial intelligence , quantum mechanics , engineering , mechanical engineering , embedded system
The image shows an isosurface of Hirshfeld‐I “atoms in molecules” for Ti‐doped CeO 2 , taken at an electron density of 0.03e/A 3 , as presented by Danny E. P. Vanpoucke, Patrick Bultinck, and Isabel Van Driessche on page 405 . The cubic Ce 0.75 Ti 0.25 O 2 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.