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Journal Abstract Search

328 related items for PubMed ID: 16771418

  • 1. 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]

  • 2. Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure of glycine and zwitterionic glycine.
    Remko M, Rode BM.
    J Phys Chem A; 2006 Feb 09; 110(5):1960-7. PubMed ID: 16451030
    [Abstract] [Full Text] [Related]

  • 3. Micro-solvation of the Zn2+ ion-a case study.
    De S, Ali SM, Ali A, Gaikar VG.
    Phys Chem Chem Phys; 2009 Oct 01; 11(37):8285-94. PubMed ID: 19756285
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
    [Abstract] [Full Text] [Related]

  • 6. Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions.
    Tam HH, Asthagiri D, Paulaitis ME.
    J Chem Phys; 2012 Oct 28; 137(16):164504. PubMed ID: 23126727
    [Abstract] [Full Text] [Related]

  • 7. Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution.
    Kina D, Nakayama A, Noro T, Taketsugu T, Gordon MS.
    J Phys Chem A; 2008 Oct 09; 112(40):9675-83. PubMed ID: 18785694
    [Abstract] [Full Text] [Related]

  • 8. An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II)/EDTA solutions: thermodynamics and electronic structure.
    Bernasconi L, Belanzoni P, Baerends EJ.
    Phys Chem Chem Phys; 2011 Sep 07; 13(33):15272-82. PubMed ID: 21776512
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of L-histidine and zwitterionic L-histidine.
    Remko M, Fitz D, Rode BM.
    Amino Acids; 2010 Nov 30; 39(5):1309-19. PubMed ID: 20364281
    [Abstract] [Full Text] [Related]

  • 11. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 12. Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals.
    Asthagiri D, Pratt LR, Paulaitis ME, Rempe SB.
    J Am Chem Soc; 2004 Feb 04; 126(4):1285-9. PubMed ID: 14746502
    [Abstract] [Full Text] [Related]

  • 13. DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.
    Varadwaj PR, Cukrowski I, Marques HM.
    J Phys Chem A; 2008 Oct 23; 112(42):10657-66. PubMed ID: 18823109
    [Abstract] [Full Text] [Related]

  • 14. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.
    J Phys Chem A; 2008 Oct 16; 112(41):10386-98. PubMed ID: 18816037
    [Abstract] [Full Text] [Related]

  • 15. Protonation of a hydroxide anion bridging two divalent magnesium cations in water probed by first-principles metadynamics simulation.
    Park JM, Boero M.
    J Phys Chem B; 2010 Sep 02; 114(34):11102-9. PubMed ID: 20695500
    [Abstract] [Full Text] [Related]

  • 16. Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure and properties of L-arginine and zwitterionic L-arginine.
    Remko M, Fitz D, Rode BM.
    J Phys Chem A; 2008 Aug 21; 112(33):7652-61. PubMed ID: 18652440
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. Solvent effects on IR and VCD spectra of helical peptides: DFT-based static spectral simulations with explicit water.
    Kubelka J, Huang R, Keiderling TA.
    J Phys Chem B; 2005 Apr 28; 109(16):8231-43. PubMed ID: 16851962
    [Abstract] [Full Text] [Related]

  • 19. A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent.
    Rostov IV, Kobayashi R.
    Phys Chem Chem Phys; 2013 Aug 21; 15(31):12930-9. PubMed ID: 23812161
    [Abstract] [Full Text] [Related]

  • 20. Structure and bonding of vanadium(V) complexes with hydroxyurea in aqueous solution: density functional theory investigations of isomers and intramolecular rearrangements.
    Vrcek IV, Birus M, Bühl M.
    Inorg Chem; 2007 Feb 19; 46(4):1488-501. PubMed ID: 17249657
    [Abstract] [Full Text] [Related]

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