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231224s2015 xx |||||o 00| ||eng c |
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7 |
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|a 10.1002/jcc.23912
|2 doi
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|a pubmed25n0827.xml
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|a eng
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| 100 |
1 |
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|a Namsani, Sadanandam
|e verfasserin
|4 aut
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|a Interaction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principles
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 23.06.2015
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|a Date Revised 28.04.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a An ab initio derived transferable polarizable force-field has been developed for Zinc sulphide (ZnS) nanoparticle (NP) and ZnS NP-PMMA nanocomposite. The structure and elastic constants of bulk ZnS using the new force-field are within a few percent of experimental observables. The new force-field show remarkable ability to reproduce structures and nucleation energies of nanoclusters (Zn1S1-Zn12S12) as validated with that of the density functional theory calculations. A qualitative agreement of the radial distribution functions of Zn-O, in a ZnS nanocluster-PMMA system, obtained using molecular mechanics molecular dynamics (MD) and ab initio MD (AIMD) simulations indicates that the ZnS-PMMA interaction through Zn-O bonding is explained satisfactorily by our force-field
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|a Journal Article
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|a PMMA
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|a ZnS
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|a density functional theory
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| 650 |
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4 |
|a empirical force-field
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| 700 |
1 |
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|a Nair, Nisanth N
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Singh, Jayant K
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 15 vom: 05. Juni, Seite 1176-86
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
8 |
|g volume:36
|g year:2015
|g number:15
|g day:05
|g month:06
|g pages:1176-86
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.23912
|3 Volltext
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