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Journal Abstract Search

233 related items for PubMed ID: 22920297

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  • 3. Symmetry breaking and hydration structure of carbonate and nitrate in aqueous solutions: a study by ab initio quantum mechanical charge field molecular dynamics.
    Vchirawongkwin V, Kritayakornupong C, Tongraar A, Rode BM.
    J Phys Chem B; 2011 Nov 03; 115(43):12527-36. PubMed ID: 21932831
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  • 5. 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
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  • 7. 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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  • 8. 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
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  • 10. 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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  • 15. Structure and dynamics of sulfate ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study.
    Vchirawongkwin V, Rode BM, Persson I.
    J Phys Chem B; 2007 Apr 26; 111(16):4150-5. PubMed ID: 17402778
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  • 17. Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.
    Eklund L, Hofer TS, Weiss AK, Tirler AO, Persson I.
    Dalton Trans; 2014 Sep 07; 43(33):12711-20. PubMed ID: 25010434
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  • 20. Structure and dynamics of the Zr(4+) ion in water.
    Messner CB, Hofer TS, Randolf BR, Rode BM.
    Phys Chem Chem Phys; 2011 Jan 07; 13(1):224-9. PubMed ID: 21103539
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