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Journal Abstract Search

138 related items for PubMed ID: 22651096

  • 21. Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation.
    Moin ST, Lim LH, Hofer TS, Randolf BR, Rode BM.
    Inorg Chem; 2011 Apr 18; 50(8):3379-86. PubMed ID: 21417290
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  • 22. Structure-breaking effects of solvated Rb(I) in dilute aqueous solution--an ab initio QM/MM MD approach.
    Hofer TS, Randolf BR, Rode BM.
    J Comput Chem; 2005 Jul 15; 26(9):949-56. PubMed ID: 15858825
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  • 24. Gold(I) and mercury(II)-isoelectronic ions with strongly different chemistry: ab initio QMCF molecular dynamics simulations of their hydration structure.
    Lichtenberger PM, Ellmerer AE, Hofer TS, Randolf BR, Rode BM.
    J Phys Chem B; 2011 May 19; 115(19):5993-8. PubMed ID: 21500790
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  • 25. Structural and dynamical properties and vibrational spectra of bisulfate ion in water: a study by Ab initio quantum mechanical charge field molecular dynamics.
    Vchirawongkwin V, Kritayakornupong C, Rode BM.
    J Phys Chem B; 2010 Sep 09; 114(35):11561-9. PubMed ID: 20707370
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  • 26. Structure and dynamics of Au+ ion in aqueous solution: ab initio QM/MM MD simulations.
    Armunanto R, Schwenk CF, Tran HT, Rode BM.
    J Am Chem Soc; 2004 Mar 03; 126(8):2582-7. PubMed ID: 14982468
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  • 27. The Jahn-Teller effect of the Cr(2+) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations.
    Kritayakornupong C.
    J Comput Chem; 2008 Jan 15; 29(1):115-21. PubMed ID: 17551971
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  • 28. Ab initio quantum mechanical charge field study of hydrated bicarbonate ion: structural and dynamical properties.
    Vchirawongkwin V, Pribil AB, Rode BM.
    J Comput Chem; 2010 Jan 30; 31(2):249-57. PubMed ID: 19434738
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  • 29. Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.
    Moin ST, Hofer TS, Weiss AK, Rode BM.
    J Chem Phys; 2013 Jul 07; 139(1):014503. PubMed ID: 23822310
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  • 30. Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water.
    Khan A, Weiss AK, Uddin R, Randolf BR, Rode BM, Hofer TS.
    J Phys Chem A; 2012 Aug 02; 116(30):8008-14. PubMed ID: 22747253
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  • 32. Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.
    Kritayakornupong C.
    J Comput Chem; 2009 Dec 02; 30(16):2777-83. PubMed ID: 19408283
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  • 33. 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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  • 36. Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation.
    Vchirawongkwin V, Kritayakornupong C, Tongraar A, Rode BM.
    Dalton Trans; 2012 Oct 14; 41(38):11889-97. PubMed ID: 22914797
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  • 37. The stability of bisulfite and sulfonate ions in aqueous solution characterized by hydration structure and dynamics.
    Vchirawongkwin V, Pornpiganon C, Kritayakornupong C, Tongraar A, Rode BM.
    J Phys Chem B; 2012 Sep 20; 116(37):11498-507. PubMed ID: 22920297
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  • 40. Erbium(III) in aqueous solution: an ab initio molecular dynamics study.
    Canaval LR, Sakwarathorn T, Rode BM, Messner CB, Lutz OM, Bonn GK.
    J Phys Chem B; 2013 Dec 05; 117(48):15151-6. PubMed ID: 24251538
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