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Journal Abstract Search

243 related items for PubMed ID: 15352834

  • 1.
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  • 2. Towards an assessment of the accuracy of density functional theory for first principles simulations of water.
    Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G.
    J Chem Phys; 2004 Jan 01; 120(1):300-11. PubMed ID: 15267290
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  • 3. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.
    Sit PH, Marzari N.
    J Chem Phys; 2005 May 22; 122(20):204510. PubMed ID: 15945755
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  • 4. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS, Tuckerman ME.
    J Chem Phys; 2006 Oct 21; 125(15):154507. PubMed ID: 17059272
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  • 5. 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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  • 6. Network equilibration and first-principles liquid water.
    Fernández-Serra MV, Artacho E.
    J Chem Phys; 2004 Dec 08; 121(22):11136-44. PubMed ID: 15634067
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  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.
    Izvekov S, Parrinello M, Burnham CJ, Voth GA.
    J Chem Phys; 2004 Jun 15; 120(23):10896-913. PubMed ID: 15268120
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  • 10. A first principles simulation of rigid water.
    Allesch M, Schwegler E, Gygi F, Galli G.
    J Chem Phys; 2004 Mar 15; 120(11):5192-8. PubMed ID: 15267390
    [Abstract] [Full Text] [Related]

  • 11. Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P water: a molecular dynamics simulation study.
    Li X, Yang ZZ.
    J Chem Phys; 2005 Feb 22; 122(8):84514. PubMed ID: 15836070
    [Abstract] [Full Text] [Related]

  • 12. OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
    Amira S, Spångberg D, Hermansson K.
    J Chem Phys; 2006 Mar 14; 124(10):104501. PubMed ID: 16542082
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  • 14. Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach.
    Tongraar A, Kerdcharoen T, Hannongbua S.
    J Phys Chem A; 2006 Apr 13; 110(14):4924-9. PubMed ID: 16599463
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  • 17. Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions.
    Morrone JA, Haslinger KE, Tuckerman ME.
    J Phys Chem B; 2006 Mar 02; 110(8):3712-20. PubMed ID: 16494428
    [Abstract] [Full Text] [Related]

  • 18. 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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