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Comment on "Extending hirshfeld-i to bulk and periodic materials"
MedLine Citation:
PMID:  23212990     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
In recent years, several methods have been developed that partition the electron density among atoms using spherically symmetric atomic weights. D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche (J. Comput. Chem. 2012, doi: 10.1002/jcc.23088) recently reported a periodic implementation of the Hirshfeld-I method that uses a combination of Becke-style and uniform integration grids and modified atomic reference densities to compute net atomic charges in periodic materials. Herein, this method is discussed in the context of earlier periodic implementations of the Hirshfeld-I method, the Iterated Stockholder Atoms method, and the density derived electrostatic and chemical method.
Authors:
Thomas A Manz
Publication Detail:
Type:  LETTER     Date:  2012-12-5
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-5     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Wiley Periodicals, Inc.
Affiliation:
Department of Chemical Engineering, New Mexico State University, Las Cruces, New Mexico 88003-8001. tmanz@nmsu.edu.
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