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340 related items for PubMed ID: 16542082

  • 1.
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  • 2. Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).
    Amira S, Spångberg D, Zelin V, Probst M, Hermansson K.
    J Phys Chem B; 2005 Jul 28; 109(29):14235-42. PubMed ID: 16852787
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  • 3. 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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  • 5. A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl(-) ions.
    Mallik BS, Semparithi A, Chandra A.
    J Chem Phys; 2008 Nov 21; 129(19):194512. PubMed ID: 19026071
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  • 6. Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited.
    Izvekov S, Voth GA.
    J Chem Phys; 2005 Jul 22; 123(4):044505. PubMed ID: 16095367
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  • 7. Using MD snapshots in ab initio and DFT calculations: OH vibrations in the first hydration shell around Li+(aq).
    Pejov L, Spångberg D, Hermansson K.
    J Phys Chem A; 2005 Jun 16; 109(23):5144-52. PubMed ID: 16833869
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  • 11. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).
    Spezia R, Duvail M, Vitorge P, Cartailler T, Tortajada J, Chillemi G, D'Angelo P, Gaigeot MP.
    J Phys Chem A; 2006 Dec 07; 110(48):13081-8. PubMed ID: 17134169
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  • 12. Calculating geochemical reaction pathways--exploration of the inner-sphere water exchange mechanism in Al(H2O)6(3+)(aq) + nH2O with ab Initio calculations and molecular dynamics.
    Evans RJ, Rustad JR, Casey WH.
    J Phys Chem A; 2008 May 01; 112(17):4125-40. PubMed ID: 18366199
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  • 13. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
    Maupin CM, Aradi B, Voth GA.
    J Phys Chem B; 2010 May 27; 114(20):6922-31. PubMed ID: 20426461
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  • 14. Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations.
    Izvekov S, Swanson JM.
    J Chem Phys; 2011 May 21; 134(19):194109. PubMed ID: 21599046
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  • 15. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
    VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M.
    J Chem Phys; 2005 Jan 01; 122(1):14515. PubMed ID: 15638682
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  • 17. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
    Park S, Odelius M, Gaffney KJ.
    J Phys Chem B; 2009 Jun 04; 113(22):7825-35. PubMed ID: 19435307
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  • 20. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.
    Paier J, Hirschl R, Marsman M, Kresse G.
    J Chem Phys; 2005 Jun 15; 122(23):234102. PubMed ID: 16008425
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