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- W2074454443 abstract "Molecular dynamics and Monte Carlo simulations have been performed for characterizing the structure of the 0.2 and 1 molar aqueous trimethylammonium chloride solutions. Atomic charges were derived through the CHELPG and RESP fits to the molecular electrostatic potentials calculated for the cation in water at the IEF-PCM/B3LYP level using the 6-31G* and 6-311++G** basis sets. Maxima and minima of the calculated radial distribution functions were not sensitive to the four atomic charge sets. Simulated solution structures suggest non-negligible solute–solute interactions and remarkable inhomogeneity at both concentrations. This means that equilibrium ratios, derived for conformers/tautomers by means of ab initio calculations with the IEF-PCM continuum dielectric solvent model, should be corrected for free energy changes following solute association when compared to experimental data obtained for the 0.1–1 molar aqueous solutions." @default.
- W2074454443 created "2016-06-24" @default.
- W2074454443 creator A5064012236 @default.
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- W2074454443 date "2011-01-01" @default.
- W2074454443 modified "2023-09-23" @default.
- W2074454443 title "Molecular dynamics and Monte Carlo simulations for the structure of the aqueous trimethylammonium chloride solution in the 0.2–1 molar range" @default.
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- W2074454443 doi "https://doi.org/10.1039/c0cp02898c" @default.
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