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438 related items for PubMed ID: 20704361

  • 1. Structure and dynamics of the chromate ion in aqueous solution. An ab initio QMCF-MD simulation.
    Hinteregger E, Pribil AB, Hofer TS, Randolf BR, Weiss AK, Rode BM.
    Inorg Chem; 2010 Sep 06; 49(17):7964-8. PubMed ID: 20704361
    [Abstract] [Full Text] [Related]

  • 2. Structure and dynamics of phosphate ion in aqueous solution: an ab initio QMCF MD study.
    Pribil AB, Hofer TS, Randolf BR, Rode BM.
    J Comput Chem; 2008 Nov 15; 29(14):2330-4. PubMed ID: 18473325
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  • 3. Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution.
    Fatmi MQ, Hofer TS, Randolf BR, Rode BM.
    J Comput Chem; 2007 Jul 30; 28(10):1704-10. PubMed ID: 17342715
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  • 4. Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.
    Frick RJ, Hofer TS, Pribil AB, Randolf BR, Rode BM.
    Phys Chem Chem Phys; 2010 Oct 07; 12(37):11736-43. PubMed ID: 20717571
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  • 5. Structure-breaking effects of solvated Rb(I) in dilute aqueous solution--an ab initio QM/MM MD approach.
    Hofer TS, Randolf BR, Rode BM.
    J Comput Chem; 2005 Jul 15; 26(9):949-56. PubMed ID: 15858825
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  • 6. Structure and dynamics of the U4+ ion in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics study.
    Frick RJ, Pribil AB, Hofer TS, Randolf BR, Bhattacharjee A, Rode BM.
    Inorg Chem; 2009 May 04; 48(9):3993-4002. PubMed ID: 19338289
    [Abstract] [Full Text] [Related]

  • 7. Structure and dynamics of Au+ ion in aqueous solution: ab initio QM/MM MD simulations.
    Armunanto R, Schwenk CF, Tran HT, Rode BM.
    J Am Chem Soc; 2004 Mar 03; 126(8):2582-7. PubMed ID: 14982468
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  • 8. Beryllium(II): the strongest structure-forming ion in water? A QMCF MD simulation study.
    Azam SS, Hofer TS, Bhattacharjee A, Lim LH, Pribil AB, Randolf BR, Rode BM.
    J Phys Chem B; 2009 Jul 09; 113(27):9289-95. PubMed ID: 19522491
    [Abstract] [Full Text] [Related]

  • 9. 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
    [Abstract] [Full Text] [Related]

  • 10. A QMCF-MD investigation of the structure and dynamics of Ce4+ in aqueous solution.
    Lutz OM, Hofer TS, Randolf BR, Weiss AK, Rode BM.
    Inorg Chem; 2012 Jun 18; 51(12):6746-52. PubMed ID: 22651096
    [Abstract] [Full Text] [Related]

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  • 12. Structure and dynamics of the CrIII ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation.
    Kritayakornupong C, Plankensteiner K, Rode BM.
    J Comput Chem; 2004 Oct 18; 25(13):1576-83. PubMed ID: 15264252
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  • 15. Determination of structure and dynamics of the solvated bisulfide (HS-) ion by ab initio QMCF molecular dynamics.
    Kritayakornupong C, Vchirawongkwin V, Rode BM.
    J Phys Chem B; 2010 Oct 14; 114(40):12883-7. PubMed ID: 20857990
    [Abstract] [Full Text] [Related]

  • 16. 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 14; 31(8):1785-92. PubMed ID: 20020473
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  • 18. 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
    [Abstract] [Full Text] [Related]

  • 19. Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by an ab initio QM/MM molecular dynamics study.
    Qaiser Fatmi M, Hofer TS, Randolf BR, Rode BM.
    Phys Chem Chem Phys; 2006 Apr 14; 8(14):1675-81. PubMed ID: 16633651
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