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445 related items for PubMed ID: 16471574

  • 1. Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: a QM/MM molecular dynamics study.
    Fatmi MQ, Hofer TS, Randolf BR, Rode BM.
    J Phys Chem B; 2006 Jan 12; 110(1):616-21. PubMed ID: 16471574
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution.
    Fatmi MQ, Hofer TS, Randolf BR, Rode BM.
    J Chem Phys; 2005 Aug 01; 123(5):054514. PubMed ID: 16108676
    [Abstract] [Full Text] [Related]

  • 4. Stability of different zinc(II)-diamine complexes in aqueous solution with respect to structure and dynamics: a QM/MM MD study.
    Fatmi MQ, Hofer TS, Randolf BR, Rode BM.
    J Phys Chem B; 2007 Jan 11; 111(1):151-8. PubMed ID: 17201439
    [Abstract] [Full Text] [Related]

  • 5. Exploring structure and dynamics of the diaquotriamminezinc(II) complex by QM/MM MD simulation.
    Fatmi MQ, Hofer TS, Randolf BR, Rode BM.
    J Phys Chem B; 2008 May 08; 112(18):5788-94. PubMed ID: 18447349
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  • 6. The stability of [Zn(NH(3))(4)](2+) in water: A quantum mechanical/molecular mechanical molecular dynamics study.
    Qaiser Fatmi M, Hofer TS, Rode BM.
    Phys Chem Chem Phys; 2010 Sep 07; 12(33):9713-8. PubMed ID: 20544098
    [Abstract] [Full Text] [Related]

  • 7. 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 07; 30(16):2777-83. PubMed ID: 19408283
    [Abstract] [Full Text] [Related]

  • 8. Be(II) in aqueous solution--an extended ab initio QM/MM MD study.
    D'Incal A, Hofer TS, Randolf BR, Rode BM.
    Phys Chem Chem Phys; 2006 Jun 28; 8(24):2841-7. PubMed ID: 16775639
    [Abstract] [Full Text] [Related]

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

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. The Jahn-Teller effect of the Cr(2+) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations.
    Kritayakornupong C.
    J Comput Chem; 2008 Jan 15; 29(1):115-21. PubMed ID: 17551971
    [Abstract] [Full Text] [Related]

  • 13. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
    Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA.
    J Phys Chem A; 2011 May 12; 115(18):4665-77. PubMed ID: 21500828
    [Abstract] [Full Text] [Related]

  • 14. 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]

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  • 16. Ab initio QM/MM simulation of Ag+ in 18.6% aqueous ammonia solution: structure and dynamics investigations.
    Armunanto R, Schwenk CF, Rode BM.
    J Phys Chem A; 2005 May 26; 109(20):4437-41. PubMed ID: 16833778
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