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Pure Appl. Chem., 2004, Vol. 76, No. 1, pp. 37-47

http://dx.doi.org/10.1351/pac200476010037

Ab initio QM/MM MD simulations of the hydrated Ca2+ ion

C. F. Schwenk and B. M. Rode

Department of Theoretical Chemistry, Institute of General,Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria

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  • MATSUDA Aya, MORI Hirotoshi: A Quantum Chemical Study on Hydration of Ra (II): Comparison with the Other Hydrated Divalent Alkaline Earth Metal Ions. J. Comput. Chem. Jpn. 2014. <http://dx.doi.org/10.2477/jccj.2013-0011>
  • Bogatko Stuart, Cauët Emilie, Bylaska Eric, Schenter Gregory, Fulton John, Weare John: The Aqueous Ca2+ System, in Comparison with Zn2+ , Fe3 + , and Al3 + : An Ab Initio Molecular Dynamics Study. Chem. Eur. J. 2013, 19, 3047. <http://dx.doi.org/10.1002/chem.201202821>
  • Rosas-García Victor M., Carmen Sáenz-Tavera Isabel, Rodríguez-Herrera Verónica Janeth, Garza-Campos Benjamín Raymundo: Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study. J Mol Model 2013, 19, 1459. <http://dx.doi.org/10.1007/s00894-012-1707-6>
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