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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25779
|2 doi
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|a pubmed24n0977.xml
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|a (NLM)30702761
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|a DE-627
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|a eng
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|a Réal, Florent
|e verfasserin
|4 aut
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|a Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environment
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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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|2 rdacarrier
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|a Date Completed 15.05.2020
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|a Date Revised 15.05.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a We propose a general strategy to remediate force-field artifacts in describing pairwise interactions among similar molecules M in the vicinity of another chemical species, C, like water molecules interacting at short distance from a monoatomic ion. This strategy is based on introducing a three-body potential energy term that alters the pairwise interactions among M-type molecules when they lie at short range from the species C. In other words the species C is the center of a space domain where the pairwise interactions among the molecules M is altered. Here, we apply it to improve the description of the water interactions provided by the polarizable water model TCPE/2013 in the vicinity of halides, from F- to At- , and of the prototypical carboxylate anion CH3 COO- . We show the accuracy and the transferability of such an approach to investigate not only the hydration process of single anions but also of a salt solution NH4+/Cl- in aqueous phase. This strategy can be used to remediate the drawbacks of any kind of force fields. © 2019 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 anion hydration
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|a force field
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|a salt solution
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|a Vallet, Valérie
|e verfasserin
|4 aut
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|a Masella, Michel
|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), 11 vom: 30. Apr., Seite 1209-1218
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:11
|g day:30
|g month:04
|g pages:1209-1218
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|u http://dx.doi.org/10.1002/jcc.25779
|3 Volltext
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