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Journal Abstract Search

345 related items for PubMed ID: 21639459

  • 1. Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl.
    Timko J, De Castro A, Kuyucak S.
    J Chem Phys; 2011 May 28; 134(20):204510. PubMed ID: 21639459
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  • 4. Solvent electronic polarization effects on Na(+)-Na(+) and Cl(-)-Cl(-) pair associations in aqueous solution.
    Choi CH, Re S, Rashid MH, Li H, Feig M, Sugita Y.
    J Phys Chem B; 2013 Aug 08; 117(31):9273-9. PubMed ID: 23845041
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  • 6. Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics.
    Lim LH, Pribil AB, Ellmerer AE, Randolf BR, Rode BM.
    J Comput Chem; 2010 Apr 30; 31(6):1195-200. PubMed ID: 19847782
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  • 11. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.
    Timko J, Kuyucak S.
    J Chem Phys; 2012 Nov 28; 137(20):205106. PubMed ID: 23206041
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  • 13. Polarization and charge transfer in the hydration of chloride ions.
    Zhao Z, Rogers DM, Beck TL.
    J Chem Phys; 2010 Jan 07; 132(1):014502. PubMed ID: 20078167
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  • 14. [CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: a density functional theory and ab initio study.
    Yi HB, Xia FF, Zhou Q, Zeng D.
    J Phys Chem A; 2011 May 05; 115(17):4416-26. PubMed ID: 21462945
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  • 17. Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics.
    Hayes RL, Paddison SJ, Tuckerman ME.
    J Phys Chem A; 2011 Jun 16; 115(23):6112-24. PubMed ID: 21434672
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  • 20. Ab initio molecular dynamics simulations of an excited state of X(-)(H(2)O)(3) (X = Cl, I) complex.
    Kołaski M, Lee HM, Pak C, Dupuis M, Kim KS.
    J Phys Chem A; 2005 Oct 27; 109(42):9419-23. PubMed ID: 16866390
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