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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25375
|2 doi
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|a pubmed24n0969.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Ato, Yoshinori
|e verfasserin
|4 aut
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| 245 |
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|a Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 06.03.2020
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|a Date Revised 06.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a Au nanoclusters (Au NCs) stabilized by poly(N-vinyl-2-pyrrolidone) and poly(allylamine), abbreviated to Au:PVP and Au:PAA, catalyze the aerobic oxidation of p-hydroxybenzyl alcohols, but the catalytic activity of Au:PVP is much higher than that of Au:PAA. To elucidate the correlations between the catalytic activities and coordination structures of the stabilizing polymer, the substrate accessibility on Au NCs was estimated by density functional theory (DFT) and molecular dynamics (MD) calculations. For MD simulations, we applied a systematic method to optimize the temperature parameters in temperature replica exchange molecular dynamics (T-REMD), and the coordination structures were comprehensively classified by multivariate analysis. The results show that the number of open active sites on the Au NCs is a good index for predicting the catalytic activities. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DFT
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|a T-REMD
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|a aerobic oxidation of alcohols
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|a polymer-stabilized Au catalyst
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|a Hayashi, Akihide
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Koga, Hiroaki
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tada, Kohei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kawakami, Takashi
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yamanaka, Shusuke
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Okumura, Mitsutaka
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 1 vom: 05. Jan., Seite 222-228
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:40
|g year:2019
|g number:1
|g day:05
|g month:01
|g pages:222-228
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|u http://dx.doi.org/10.1002/jcc.25375
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