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402 related items for PubMed ID: 16375337

  • 1. Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study.
    Vassilev P, Louwerse MJ, Baerends EJ.
    J Phys Chem B; 2005 Dec 15; 109(49):23605-10. PubMed ID: 16375337
    [Abstract] [Full Text] [Related]

  • 2. Solvation structure of hydroxyl radical by Car-Parrinello molecular dynamics.
    Khalack JM, Lyubartsev AP.
    J Phys Chem A; 2005 Jan 20; 109(2):378-86. PubMed ID: 16833356
    [Abstract] [Full Text] [Related]

  • 3. Time-resolved study on the reactions of organic selenides with hydroxyl and oxide radicals, hydrated electrons, and H-atoms in aqueous solution, and DFT calculations of transients in comparison with sulfur analogues.
    Tobien T, Bonifacić M, Naumov S, Asmus KD.
    Phys Chem Chem Phys; 2010 Jul 07; 12(25):6750-8. PubMed ID: 20431832
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  • 4. Ab initio and DFT studies on methanol-water clusters.
    Mandal A, Prakash M, Kumar RM, Parthasarathi R, Subramanian V.
    J Phys Chem A; 2010 Feb 18; 114(6):2250-8. PubMed ID: 20104906
    [Abstract] [Full Text] [Related]

  • 5. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
    Shkrob IA, Glover WJ, Larsen RE, Schwartz BJ.
    J Phys Chem A; 2007 Jun 21; 111(24):5232-43. PubMed ID: 17530823
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  • 6. Ab initio molecular dynamics study of the solvated OHCl- complex: implications for the atmospheric oxidation of chloride anion to molecular chlorine.
    D'Auria R, Kuo IF, Tobias DJ.
    J Phys Chem A; 2008 May 22; 112(20):4644-50. PubMed ID: 18444631
    [Abstract] [Full Text] [Related]

  • 7. Mechanisms of formation of 8-oxoguanine due to reactions of one and two OH* radicals and the H2O2 molecule with guanine: A quantum computational study.
    Jena NR, Mishra PC.
    J Phys Chem B; 2005 Jul 28; 109(29):14205-18. PubMed ID: 16852784
    [Abstract] [Full Text] [Related]

  • 8. Reaction of hydroxyl radicals with azacytosines: a pulse radiolysis and theoretical study.
    Pramod G, Prasanthkumar KP, Mohan H, Manoj VM, Manoj P, Suresh CH, Aravindakumar CT.
    J Phys Chem A; 2006 Oct 12; 110(40):11517-26. PubMed ID: 17020265
    [Abstract] [Full Text] [Related]

  • 9. Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation.
    Takahashi H, Ohno H, Yamauchi T, Kishi R, Furukawa S, Nakano M, Matubayasi N.
    J Chem Phys; 2008 Feb 14; 128(6):064507. PubMed ID: 18282056
    [Abstract] [Full Text] [Related]

  • 10. Molecular dynamics simulations of atmospheric oxidants at the air-water interface: solvation and accommodation of OH and O3.
    Vieceli J, Roeselova M, Potter N, Dang LX, Garrett BC, Tobias DJ.
    J Phys Chem B; 2005 Aug 25; 109(33):15876-92. PubMed ID: 16853017
    [Abstract] [Full Text] [Related]

  • 11. Classical molecular-dynamics simulation of the hydroxyl radical in water.
    Campo MG, Grigera JR.
    J Chem Phys; 2005 Aug 22; 123(8):084507. PubMed ID: 16164312
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  • 15. Structures, energetics, and spectra of hydrated hydroxide anion clusters.
    Lee HM, Tarkeshwar P, Kim KS.
    J Chem Phys; 2004 Sep 08; 121(10):4657-64. PubMed ID: 15332897
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  • 18. Mechanistic insights into the dissociation and decomposition of carbonic acid in water via the hydroxide route: an ab initio metadynamics study.
    Galib M, Hanna G.
    J Phys Chem B; 2011 Dec 22; 115(50):15024-35. PubMed ID: 22053746
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