These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

257 related items for PubMed ID: 17497771

  • 1. Structure and stability of VO2+ in aqueous solution: a Car-Parrinello and static ab initio study.
    Sadoc A, Messaoudi S, Furet E, Gautier R, Le Fur E, le Pollès L, Pivan JY.
    Inorg Chem; 2007 Jun 11; 46(12):4835-43. PubMed ID: 17497771
    [Abstract] [Full Text] [Related]

  • 2.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 3. Ab initio static and molecular dynamics study of 4-styrylpyridine.
    Lawson Daku LM, Linares J, Boillot ML.
    Chemphyschem; 2007 Jun 25; 8(9):1402-16. PubMed ID: 17530730
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. 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
    [Abstract] [Full Text] [Related]

  • 6. The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study.
    Di Tommaso D, de Leeuw NH.
    J Phys Chem B; 2008 Jun 12; 112(23):6965-75. PubMed ID: 18476732
    [Abstract] [Full Text] [Related]

  • 7. Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations.
    Di Tommaso D, de Leeuw NH.
    Phys Chem Chem Phys; 2010 Jan 28; 12(4):894-901. PubMed ID: 20066374
    [Abstract] [Full Text] [Related]

  • 8.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 9.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 10.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 11.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 12.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 13. Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution.
    Louwerse MJ, Vassilev P, Baerends EJ.
    J Phys Chem A; 2008 Feb 07; 112(5):1000-12. PubMed ID: 18197642
    [Abstract] [Full Text] [Related]

  • 14.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 15. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
    Hafner J.
    J Comput Chem; 2008 Oct 07; 29(13):2044-78. PubMed ID: 18623101
    [Abstract] [Full Text] [Related]

  • 16. Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications.
    Bernasconi L, Baerends EJ, Sprik M.
    J Phys Chem B; 2006 Jun 15; 110(23):11444-53. PubMed ID: 16771418
    [Abstract] [Full Text] [Related]

  • 17. Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study.
    Ensing B, Buda F, Gribnau MC, Baerends EJ.
    J Am Chem Soc; 2004 Apr 07; 126(13):4355-65. PubMed ID: 15053625
    [Abstract] [Full Text] [Related]

  • 18.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 19. Direct contact versus solvent-shared ion pairs in saturated NiCl2 aqueous solution: a DFT, CPMD, and EXAFS investigation.
    Xia FF, Zeng D, Yi HB, Fang C.
    J Phys Chem A; 2013 Sep 05; 117(35):8468-76. PubMed ID: 23909826
    [Abstract] [Full Text] [Related]

  • 20.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 13.