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Journal Abstract Search

278 related items for PubMed ID: 26237998

  • 1. Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water.
    Mehandzhiyski AY, Riccardi E, van Erp TS, Trinh TT, Grimes BA.
    J Phys Chem B; 2015 Aug 20; 119(33):10710-9. PubMed ID: 26237998
    [Abstract] [Full Text] [Related]

  • 2. Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.
    Mehandzhiyski AY, Riccardi E, van Erp TS, Koch H, Åstrand PO, Trinh TT, Grimes BA.
    J Phys Chem A; 2015 Oct 08; 119(40):10195-203. PubMed ID: 26331433
    [Abstract] [Full Text] [Related]

  • 3. Force fields for divalent cations based on single-ion and ion-pair properties.
    Mamatkulov S, Fyta M, Netz RR.
    J Chem Phys; 2013 Jan 14; 138(2):024505. PubMed ID: 23320702
    [Abstract] [Full Text] [Related]

  • 4. A combined experimental and theoretical study of divalent metal ion selectivity and function in proteins: application to E. coli ribonuclease H1.
    Babu CS, Dudev T, Casareno R, Cowan JA, Lim C.
    J Am Chem Soc; 2003 Aug 06; 125(31):9318-28. PubMed ID: 12889961
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  • 9. 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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  • 10. Hydration of carboxylate anions: infrared spectroscopy of aqueous solutions.
    Gojło E, Smiechowski M, Panuszko A, Stangret J.
    J Phys Chem B; 2009 Jun 11; 113(23):8128-36. PubMed ID: 19438223
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  • 11. Dissociation of NaCl in water from ab initio molecular dynamics simulations.
    Timko J, Bucher D, Kuyucak S.
    J Chem Phys; 2010 Mar 21; 132(11):114510. PubMed ID: 20331308
    [Abstract] [Full Text] [Related]

  • 12. 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
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  • 13. On the interaction of aliphatic amines and ammonium ions with carboxylic acids in solution and in receptor pockets.
    Nagy PI, Erhardt PW.
    J Phys Chem B; 2012 May 10; 116(18):5425-36. PubMed ID: 22510106
    [Abstract] [Full Text] [Related]

  • 14. Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.
    Wiedemair MJ, Weiss AK, Rode BM.
    Phys Chem Chem Phys; 2014 Apr 28; 16(16):7368-76. PubMed ID: 24623175
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  • 15. Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.
    Tanzi L, Benassi P, Nardone M, Ramondo F.
    J Phys Chem A; 2014 Dec 26; 118(51):12229-40. PubMed ID: 25454813
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  • 16. Effect of metal ion hydration on the interaction between sodium carboxylates and aluminum(III) or chromium(III) ions in aqueous solution.
    Pereira RF, Tapia MJ, Valente AJ, Burrows HD.
    Langmuir; 2012 Jan 10; 28(1):168-77. PubMed ID: 22107111
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  • 17. Enhanced metal ion selectivity of 2,9-di-(pyrid-2-yl)-1,10-phenanthroline and its use as a fluorescent sensor for cadmium(II).
    Cockrell GM, Zhang G, VanDerveer DG, Thummel RP, Hancock RD.
    J Am Chem Soc; 2008 Jan 30; 130(4):1420-30. PubMed ID: 18177045
    [Abstract] [Full Text] [Related]

  • 18. Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl.
    Timko J, De Castro A, Kuyucak S.
    J Chem Phys; 2011 May 28; 134(20):204510. PubMed ID: 21639459
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  • 19. Comment on "Ab initio molecular dynamics calculation of ion hydration free energies" [J. Chem. Phys. 130, 204507 (2009)].
    Chen ES, Chen EC.
    J Chem Phys; 2010 Jul 28; 133(4):047103; author reply 047104. PubMed ID: 20687695
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  • 20. Complexes of greatly enhanced thermodynamic stability and metal ion size-based selectivity, formed by the highly preorganized non-macrocyclic ligand 1,10-phenanthroline-2,9-dicarboxylic acid. A thermodynamic and crystallographic study.
    Melton DL, Vanderveer DG, Hancock RD.
    Inorg Chem; 2006 Nov 13; 45(23):9306-14. PubMed ID: 17083230
    [Abstract] [Full Text] [Related]

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