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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24799
|2 doi
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|a pubmed24n0902.xml
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|a eng
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|a Opletal, George
|e verfasserin
|4 aut
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|a On reverse Monte Carlo constraints and model reproduction
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Reverse Monte Carlo (RMC) simulations were performed to investigate the effectiveness of any combination of five experimentally motivated constraints on the reproduction of a test case, a ternary ab initio model. It was found that low energy structures fitting a variety of constraints commonly used in the RMC methodology could still provide an incorrect description of the chemical structural unit populations in multi-elemental systems. It is shown that the use of an elemental bond type constraint is an effective way to avoid this. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Reverse Monte Carlo
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| 650 |
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|a ab initio
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| 650 |
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|a atomistic reconstruction
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| 650 |
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|a constraints
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| 700 |
1 |
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|a Petersen, Timothy C
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Barnard, Amanda S
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Russo, Salvy P
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 17 vom: 30. Juni, Seite 1547-1551
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:38
|g year:2017
|g number:17
|g day:30
|g month:06
|g pages:1547-1551
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|u http://dx.doi.org/10.1002/jcc.24799
|3 Volltext
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|d 38
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