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    Results: 1 to 20 of 353

    1.

    Periodic density functional theory calculations of bulk and the (010) surface of goethite.

    Kubicki JD, Paul KW, Sparks DL.

    Geochem Trans. 2008 May 13;9:4.PMID: 18477389 [PubMed - in process]Related articlesFree article

    2.

    Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

    Bandura AV, Sofo JO, Kubicki JD.

    J Phys Chem B. 2006 Apr 27;110(16):8386-97.PMID: 16623524 [PubMed - indexed for MEDLINE]Related articles

    3.

    Copper and arsenate co-sorption at the mineral-water interfaces of goethite and jarosite.

    Gräfe M, Beattie DA, Smith E, Skinner WM, Singh B.

    J Colloid Interface Sci. 2008 Jun 15;322(2):399-413. Epub 2008 Feb 29.PMID: 18423478 [PubMed - indexed for MEDLINE]Related articles

    4.

    Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

    Machesky ML, Predota M, Wesolowski DJ, Vlcek L, Cummings PT, Rosenqvist J, Ridley MK, Kubicki JD, Bandura AV, Kumar N, Sofo JO.

    Langmuir. 2008 Nov 4;24(21):12331-9. Epub 2008 Oct 9.PMID: 18842061 [PubMed]Related articles

    5.

    Effect of dehydration on sulfate coordination and speciation at the Fe-(hydr)oxide-water interface: a molecular orbital/density functional theory and Fourier transform infrared spectroscopic investigation.

    Paul KW, Borda MJ, Kubicki JD, Sparks DL.

    Langmuir. 2005 Nov 22;21(24):11071-8.PMID: 16285773 [PubMed]Related articles

    6.

    Ab initio studies of a water layer at transition metal surfaces.

    Vassilev P, van Santen RA, Koper MT.

    J Chem Phys. 2005 Feb 1;122(5):54701.PMID: 15740340 [PubMed]Related articles

    7.

    Theoretical insights into the hydrated (10.4) calcite surface: structure, energetics, and bonding relationships.

    Villegas-Jiménez A, Mucci A, Whitehead MA.

    Langmuir. 2009 Jun 16;25(12):6813-24.PMID: 19405483 [PubMed]Related articles

    8.

    Adsorption of humic acid on goethite: isotherms, charge adjustments, and potential profiles.

    Saito T, Koopal LK, van Riemsdijk WH, Nagasaki S, Tanakat S.

    Langmuir. 2004 Feb 3;20(3):689-700.PMID: 15773093 [PubMed]Related articles

    9.

    Electric double layer at metal oxide surfaces: static properties of the cassiterite-water interface.

    Vlcek L, Zhang Z, Machesky ML, Fenter P, Rosenqvist J, Wesolowski DJ, Anovitz LM, Predota M, Cummings PT.

    Langmuir. 2007 Apr 24;23(9):4925-37. Epub 2007 Mar 24.PMID: 17381142 [PubMed - indexed for MEDLINE]Related articles

    10.

    Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study.

    Vicario G, Balducci G, Fabris S, de Gironcoli S, Baroni S.

    J Phys Chem B. 2006 Oct 5;110(39):19380-5.PMID: 17004795 [PubMed]Related articles

    11.

    A theoretical study of surface reduction mechanisms of CeO(2)(111) and (110) by H(2).

    Chen HT, Choi YM, Liu M, Lin MC.

    Chemphyschem. 2007 Apr 23;8(6):849-55.PMID: 17377938 [PubMed]Related articles

    12.

    Interaction of silicic acid with goethite.

    Hiemstra T, Barnett MO, van Riemsdijk WH.

    J Colloid Interface Sci. 2007 Jun 1;310(1):8-17. Epub 2007 Feb 1.PMID: 17306821 [PubMed]Related articles

    13.

    Computational study of the adsorption energetics and vibrational wavenumbers of NH3 Adsorbed on the Ni(111) Surface.

    Kurten T, Biczysko M, Rajamäki T, Laasonen K, Halonen L.

    J Phys Chem B. 2005 May 12;109(18):8954-60.PMID: 16852065 [PubMed]Related articles

    14.

    Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.

    Zhang Z, Fenter P, Cheng L, Sturchio NC, Bedzyk MJ, Predota M, Bandura A, Kubicki JD, Lvov SN, Cummings PT, Chialvo AA, Ridley MK, Bénézeth P, Anovitz L, Palmer DA, Machesky ML, Wesolowski DJ.

    Langmuir. 2004 Jun 8;20(12):4954-69.PMID: 15984256 [PubMed]Related articles

    15.

    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. Epub 2008 Sep 30.PMID: 18823109 [PubMed - indexed for MEDLINE]Related articles

    16.

    FTIR spectroscopy combined with quantum chemical calculations to investigate adsorbed nitrate on aluminium oxide surfaces in the presence and absence of co-adsorbed water.

    Baltrusaitis J, Schuttlefield J, Jensen JH, Grassian VH.

    Phys Chem Chem Phys. 2007 Sep 28;9(36):4970-80. Epub 2007 Jul 10.PMID: 17851593 [PubMed]Related articles

    17.

    Slab model studies of water adsorption and decomposition on clean and X- (X = C, N and O) contaminated Pd(111) surfaces.

    Cao Y, Chen ZX.

    Phys Chem Chem Phys. 2007 Feb 14;9(6):739-46. Epub 2006 Dec 19.PMID: 17268686 [PubMed - indexed for MEDLINE]Related articlesFree article

    18.

    Adsorption of sulfur dioxide on hematite and goethite particle surfaces.

    Baltrusaitis J, Cwiertny DM, Grassian VH.

    Phys Chem Chem Phys. 2007 Nov 7;9(41):5542-54. Epub 2007 Aug 30.PMID: 17957310 [PubMed - indexed for MEDLINE]Related articles

    19.

    Rethinking arsenate coordination at the surface of goethite.

    Loring JS, Sandström MH, Norén K, Persson P.

    Chemistry. 2009;15(20):5063-72.PMID: 19334024 [PubMed]Related articles

    20.

    Uranyl interaction with the hydrated (001) basal face of gibbsite: a combined theoretical and spectroscopic study.

    Veilly E, Roques J, Jodin-Caumon MC, Humbert B, Drot R, Simoni E.

    J Chem Phys. 2008 Dec 28;129(24):244704.PMID: 19123523 [PubMed - indexed for MEDLINE]Related articles

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