Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions

Thomas S. Hofer; Andreas B. Pribil; Bernhard R. Randolf

doi:10.1351/pac200880061195

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Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions

Thomas S. Hofer , Andreas B. Pribil and Bernhard R. Randolf

Published/Copyright: January 1, 2009

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From the journal Pure and Applied Chemistry Volume 80 Issue 6

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Hofer, Thomas S., Pribil, Andreas B. and Randolf, Bernhard R.. "Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions" Pure and Applied Chemistry, vol. 80, no. 6, 2008, pp. 1195-1210. https://doi.org/10.1351/pac200880061195

Hofer, T., Pribil, A. & Randolf, B. (2008). Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions. Pure and Applied Chemistry, 80(6), 1195-1210. https://doi.org/10.1351/pac200880061195

Hofer, T., Pribil, A. and Randolf, B. (2008) Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions. Pure and Applied Chemistry, Vol. 80 (Issue 6), pp. 1195-1210. https://doi.org/10.1351/pac200880061195

Hofer, Thomas S., Pribil, Andreas B. and Randolf, Bernhard R.. "Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions" Pure and Applied Chemistry 80, no. 6 (2008): 1195-1210. https://doi.org/10.1351/pac200880061195

Hofer T, Pribil A, Randolf B. Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions. Pure and Applied Chemistry. 2008;80(6): 1195-1210. https://doi.org/10.1351/pac200880061195

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Articles in the same Issue

Preface
Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions
Experimentally consistent atomistic modeling of bulk and local structure in liquids and disordered materials by empirical potential structure refinement
Coarse-graining in suspensions of charged nanoparticles
What can be learnt from dielectric relaxation spectroscopy about ion solvation and association?
Polyelectrolyte hydration: Theory and experiment
Ionic interactions in aqueous mixtures of hydrophilic and -phobic ions
Isoequilibrium relationships and cooperative effects in spin-state transitions in solution
FactSage and ChemApp: Two tools for the prediction of multiphase chemical equilibria in solutions
Chemical speciation of polynuclear complexes containing [Ln2M3L6] units
Synthesis and stability of wroewolfeite, Cu4SO4(OH)6·2H2O
Ternary mixtures of phosphonium ionic liquids + organic solvents + water
On the solvent role in alcohol-induced α-helix formation of chymotrypsin inhibitor 2
Lymphocyte subpopulations in human exposure to metals (IUPAC Technical Report)

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https://doi.org/10.1351/pac200880061195

Keywords for this article

hydration dynamics; hydration structure; ion solvation; QMCF MD simulation; QM/MM MD simulation

Articles in the same Issue

Preface
Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions
Experimentally consistent atomistic modeling of bulk and local structure in liquids and disordered materials by empirical potential structure refinement
Coarse-graining in suspensions of charged nanoparticles
What can be learnt from dielectric relaxation spectroscopy about ion solvation and association?
Polyelectrolyte hydration: Theory and experiment
Ionic interactions in aqueous mixtures of hydrophilic and -phobic ions
Isoequilibrium relationships and cooperative effects in spin-state transitions in solution
FactSage and ChemApp: Two tools for the prediction of multiphase chemical equilibria in solutions
Chemical speciation of polynuclear complexes containing [Ln2M3L6] units
Synthesis and stability of wroewolfeite, Cu4SO4(OH)6·2H2O
Ternary mixtures of phosphonium ionic liquids + organic solvents + water
On the solvent role in alcohol-induced α-helix formation of chymotrypsin inhibitor 2
Lymphocyte subpopulations in human exposure to metals (IUPAC Technical Report)