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|a (DE-627)NLM16981873X
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|a (NLM)17450554
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|a DE-627
|b ger
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|e rakwb
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|a eng
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1 |
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|a Nikitin, Alexei M
|e verfasserin
|4 aut
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|a New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures
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|c 2007
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 05.09.2007
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2007 Wiley Periodicals, Inc.
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|a A new six site flexible acetonitrile molecular model is developed. The AMBER force field was used for description of intramolecular parameters, the atomic charges were calculated from a high level ab initio theory and finally the Lennard-Jones parameters were tuned to fit the experimental density and evaporation heat. The obtained in this way model reproduces correctly densities of water-acetonitrile mixtures as well as provides qualitative description of the dielectric permittivity and self-diffusion coefficients
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Acetonitriles
|2 NLM
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|a Water
|2 NLM
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|a 059QF0KO0R
|2 NLM
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|a acetonitrile
|2 NLM
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|a Z072SB282N
|2 NLM
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1 |
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|a Lyubartsev, Alexander P
|e verfasserin
|4 aut
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773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 12 vom: 05. Sept., Seite 2020-6
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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773 |
1 |
8 |
|g volume:28
|g year:2007
|g number:12
|g day:05
|g month:09
|g pages:2020-6
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|d 28
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