Computer Simulations of Structural Ionic Effects

3 Effects of Ions on Water Stiucture and Vice Versa 

For more quantitative information concerning the water stracture making and breaking of these and other ions obtainable from the quantum mechanical/molecular mechanical computer simulations see Sect. 3.1.6. 

Armunanto R, Schwenk CF, Tran HT, Rode BM (2004) Structure and dynamics of Au+ ion in aqueous solution ab initio QM/MM MD simulations. J Am Chem Soc 126 2582-2587 Asaki MLT, Redondo A, Zawodzinski TA, Taylor AJ (2002) Dielectric relaxation of electrolyte solutions using terahertz transmission spectroscopy. J Chem Phys 116 8469-8482 Azam SS, Hofer TS, Randolf BR, Rode BM (2009a) Hydration of sodium(l) and potassium(l) revisited a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions. J Phys Chem A 113 1827-1834 

Azam SS, Hofer TS, Bhattacharjee A, Lim LHV, Pribil AB, Randolf BR, Rode BM (2009) Beryl-lium(II) the strongest structure-forming ion in water A QMCF MD simulation study. J Phys Chem B 113 9289-9295 

Azam SS, Lin LHV, Hofer TS, Randolf BR, Rode BM (2010) Hydrated germanium (II) Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J Comput Chem 31 278-285 

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