Document Detail

MedLine Citation:
PMID:  23233444     Owner:  NLM     Status:  Publisher    
The issues raised in the comment by Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO $$_3$$, and La $$_2$$Ce $$_2$$O $$_7$$, using our previously presented method for calculating Hirshfeld-I charges in solids (Vanpoucke et al., J. Comput. Chem. doi: 10.1002/jcc.23088). It is shown that the use of pseudovalence charges is sufficient to retrieve the full all-electron Hirshfeld-I charges to good accuracy. Furthermore, we present timing results of different systems, containing up to over 200 atoms, underlining the relatively low cost for large systems. A number of theoretical issues are formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on "expectations" for atomic charges. © 2012 Wiley Periodicals, Inc.
Danny E P Vanpoucke; Isabel Van Driessche; Patrick Bultinck
Related Documents :
25083654 - Microscopic description of intraband absorption in graphene: the occurrence of transien...
24760614 - Gas-phase valence-electron photoemission spectroscopy using density functional theory.
24728404 - Correlated fluorine diffusion and ionic conduction in the nanocrystalline f(-) solid el...
23557774 - Wet chemical synthesis, structural and spectroscopic studies of cuse-ag hierarchical sp...
19294214 - Scanning electron microscopy of second-stage juvenile cephalic morphology in heterodera...
16095284 - Efficient emission from charge recombination during the pulse radiolysis of electrochem...
Publication Detail:
Type:  LETTER     Date:  2012-12-12
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-12     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.
SCRiPTS Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, Gent 9000, Belgium; Ghent Quantum Chemistry Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, Gent 9000, Belgium.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Highly Stereoselective Glycosyl-Chloride-Mediated Synthesis of 2-Deoxyglucosides.
Next Document:  Voxel spread function method for correction of magnetic field inhomogeneity effects in quantitative ...