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Journal Abstract Search

276 related items for PubMed ID: 21219011

  • 1.
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  • 2. A transferable ab initio based force field for aqueous ions.
    Tazi S, Molina JJ, Rotenberg B, Turq P, Vuilleumier R, Salanne M.
    J Chem Phys; 2012 Mar 21; 136(11):114507. PubMed ID: 22443777
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  • 5. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ.
    J Chem Phys; 2010 May 21; 132(19):194502. PubMed ID: 20499974
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  • 6. Accurate Determination of Ion Polarizabilities in Aqueous Solutions.
    Li M, Zhuang B, Lu Y, Wang ZG, An L.
    J Phys Chem B; 2017 Jul 06; 121(26):6416-6424. PubMed ID: 28594180
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  • 7. A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions.
    Moin ST, Hofer TS, Pribil AB, Randolf BR, Rode BM.
    Inorg Chem; 2010 Jun 07; 49(11):5101-6. PubMed ID: 20441160
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  • 8. An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.
    Kritayakornupong C, Vchirawongkwin V, Rode BM.
    J Comput Chem; 2010 Jun 07; 31(8):1785-92. PubMed ID: 20020473
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  • 9. Proton transfer and the mobilities of the H+ and OH- ions from studies of a dissociating model for water.
    Lee SH, Rasaiah JC.
    J Chem Phys; 2011 Sep 28; 135(12):124505. PubMed ID: 21974533
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  • 10. Condensed phase ionic polarizabilities from plane wave density functional theory calculations.
    Heaton RJ, Madden PA, Clark SJ, Jahn S.
    J Chem Phys; 2006 Oct 14; 125(14):144104. PubMed ID: 17042576
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  • 11. Density functional study of ion hydration for the alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-).
    Krekeler C, Hess B, Delle Site L.
    J Chem Phys; 2006 Aug 07; 125(5):054305. PubMed ID: 16942211
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  • 12. Communication: hydration structure and polarization of heavy alkali ions: a first principles molecular dynamics study of Rb+ and Cs+.
    Ikeda T, Boero M.
    J Chem Phys; 2012 Jul 28; 137(4):041101. PubMed ID: 22852590
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  • 13. A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.
    Aidas K, Ågren H, Kongsted J, Laaksonen A, Mocci F.
    Phys Chem Chem Phys; 2013 Feb 07; 15(5):1621-31. PubMed ID: 23247548
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  • 14. First-principles calculation of local atomic polarizabilities.
    Lillestolen TC, Wheatley RJ.
    J Phys Chem A; 2007 Nov 01; 111(43):11141-6. PubMed ID: 17918806
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  • 15. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
    Maurer P, Iftimie R.
    J Chem Phys; 2010 Feb 21; 132(7):074112. PubMed ID: 20170220
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  • 16. Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.
    Trumm M, Martínez YO, Réal F, Masella M, Vallet V, Schimmelpfennig B.
    J Chem Phys; 2012 Jan 28; 136(4):044509. PubMed ID: 22299893
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  • 17. Energies of ions in water and nanopores within density functional theory.
    Leung K, Marsman M.
    J Chem Phys; 2007 Oct 21; 127(15):154722. PubMed ID: 17949206
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  • 18. Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.
    Kritayakornupong C.
    J Comput Chem; 2009 Dec 21; 30(16):2777-83. PubMed ID: 19408283
    [Abstract] [Full Text] [Related]

  • 19. Dynamics and structure of Ln(III)-aqua ions: a comparative molecular dynamics study using ab initio based flexible and polarizable model potentials.
    Villa A, Hess B, Saint-Martin H.
    J Phys Chem B; 2009 May 21; 113(20):7270-81. PubMed ID: 19402691
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  • 20. Ion pairing in aqueous electrolyte solutions with biologically relevant anions.
    Ganguly P, Schravendijk P, Hess B, van der Vegt NF.
    J Phys Chem B; 2011 Apr 07; 115(13):3734-9. PubMed ID: 21410261
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