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417 related items for PubMed ID: 16599463

  • 1. 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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  • 8. Structure and dynamics of hydrated NH(4) (+): an ab initio QM/MM molecular dynamics simulation.
    Intharathep P, Tongraar A, Sagarik K.
    J Comput Chem; 2005 Oct 13; 26(13):1329-38. PubMed ID: 16021596
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  • 10. 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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  • 11. 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
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  • 12. 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. Gold(I) in liquid ammonia: ab initio QM/MM molecular dynamics simulation.
    Armunanto R, Schwenk CF, Rode BM.
    J Am Chem Soc; 2004 Aug 18; 126(32):9934-5. PubMed ID: 15303863
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  • 18. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation.
    Kritayakornupong C, Vchirawongkwin V, Hofer TS, Rode BM.
    J Phys Chem B; 2008 Sep 25; 112(38):12032-7. PubMed ID: 18729507
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  • 20. Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.
    Xiong Y, Lu HT, Zhan CG.
    J Comput Chem; 2008 Jun 25; 29(8):1259-67. PubMed ID: 18161687
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