@article {395,
	title = {The Properties of Ion-water Clusters. II. Solvation Structures of Na+, Cl-, and H+ Clusters as a Function of Temperature},
	journal = {J Chem Phys},
	volume = {124},
	number = {2},
	year = {2006},
	note = {Burnham, Christian J Petersen, Matt K Day, Tyler J F Iyengar, Srinivasan S Voth, Gregory A Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The Journal of chemical physics J Chem Phys. 2006 Jan 14;124(2):024327.},
	pages = {024327},
	abstract = {<p>Ion-water-cluster properties are investigated both through the multistate empirical valence bond potential and a polarizable model. Equilibrium properties of the ion-water clusters H+(H2O)100, Na+(H2O)100, Na+(H2O)20, and Cl-(H2O)17 in the temperature region 100-450 K are explored using a hybrid parallel basin-hopping and tempering algorithm. The effect of the solid-liquid phase transition in both caloric curves and structural distribution functions is investigated. It is found that sodium and chloride ions largely reside on the surface of water clusters below the cluster melting temperature but are solvated into the interior of the cluster above the melting temperature, while the solvated proton was found to have significant propensity to reside on or near the surface in both the liquid- and solid-state clusters.</p>},
	keywords = {Algorithms Calorimetry Chemistry, Molecular Models, Physical/*methods Chlorides/*chemistry Chlorine/chemistry Computer Simulation Ions Models, Statistical Models, Theoretical Monte Carlo Method *Protons Sodium/*chemistry Temperature Water/*chemistry},
	doi = {10.1063/1.2149375},
	author = {C. J. Burnham and Petersen, M. K. and Day, T. J. and S. S. Iyengar and G. A. Voth}
}
@article {471,
	title = {The Properties of Ion-water Clusters. I. The Protonated 21-water Cluster},
	journal = {J Chem Phys},
	volume = {123},
	number = {8},
	year = {2005},
	note = {Iyengar, Srinivasan S Petersen, Matt K Day, Tyler J F Burnham, Christian J Teige, Virginia E Voth, Gregory A Research Support, Non-U.S. Gov{\textquoteright}t Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The Journal of chemical physics J Chem Phys. 2005 Aug 22;123(8):084309.},
	pages = {084309},
	abstract = {<p>The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence bond method have been employed to study the structure, dynamics, and rovibrational spectrum of a hydrated proton in the "magic" 21 water cluster. In addition to the conclusion that the hydrated proton tends to reside on the surface of the cluster, with the lone pair on the protonated oxygen pointing "outwards," it is also found that dynamical effects play an important role in determining the vibrational properties of such clusters. This result is used to analyze and complement recent experimental and theoretical studies.</p>},
	keywords = {Adsorption Algorithms Binding Sites Chemistry, Physical/methods Fourier Analysis Hydrogen/chemistry *Ions Models, Theoretical Molecular Conformation Protons Software Thermodynamics Time Factors Water/*chemistry},
	doi = {10.1063/1.2007628},
	author = {S. S. Iyengar and Petersen, M. K. and Day, T. J. and C. J. Burnham and Teige, V. E. and G. A. Voth}
}
