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Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl grou...

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Pubblicato in:J Chem Phys
Autori principali: Huš, Matej, Munaò, Gianmarco, Urbic, Tomaz
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Institute of Physics 2014
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4241812/
https://ncbi.nlm.nih.gov/pubmed/25362323
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4899316
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