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Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles

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Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles

Rodriguez, Javier et al · Royal Society of Chemistry · 2009 · ISSN 1484-1490

We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical...

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich; Christopher J. Cramer; Donald G. Truhlar · The Journal of Physical Chemistry B · 2009

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "d...

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