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Journal Abstract Search

221 related items for PubMed ID: 26574221

  • 1. Accurate ab initio description of adsorption on coordinatively unsaturated Cu(2+) and Fe(3+) sites in MOFs.
    Grajciar L, Nachtigall P, Bludský O, Rubeš M.
    J Chem Theory Comput; 2015 Jan 13; 11(1):230-8. PubMed ID: 26574221
    [Abstract] [Full Text] [Related]

  • 2. Combined theoretical and experimental investigation of CO adsorption on coordinatively unsaturated sites in CuBTC MOF.
    Rubeš M, Grajciar L, Bludský O, Wiersum AD, Llewellyn PL, Nachtigall P.
    Chemphyschem; 2012 Feb 13; 13(2):488-95. PubMed ID: 22170696
    [Abstract] [Full Text] [Related]

  • 3. A combined experimental/computational study on the adsorption of organosulfur compounds over metal-organic frameworks from fuels.
    Wu L, Xiao J, Wu Y, Xian S, Miao G, Wang H, Li Z.
    Langmuir; 2014 Feb 04; 30(4):1080-8. PubMed ID: 24432826
    [Abstract] [Full Text] [Related]

  • 4. Coordinatively Unsaturated Metal-Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT Calculations.
    Ketrat S, Maihom T, Wannakao S, Probst M, Nokbin S, Limtrakul J.
    Inorg Chem; 2017 Nov 20; 56(22):14005-14012. PubMed ID: 29083883
    [Abstract] [Full Text] [Related]

  • 5. Thermodynamic screening of metal-substituted MOFs for carbon capture.
    Koh HS, Rana MK, Hwang J, Siegel DJ.
    Phys Chem Chem Phys; 2013 Apr 07; 15(13):4573-81. PubMed ID: 23420035
    [Abstract] [Full Text] [Related]

  • 6. First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74.
    Fetisov EO, Shah MS, Long JR, Tsapatsis M, Siepmann JI.
    Chem Commun (Camb); 2018 Sep 25; 54(77):10816-10819. PubMed ID: 30152487
    [Abstract] [Full Text] [Related]

  • 7. New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites.
    Campbell C, Gomes JRB, Fischer M, Jorge M.
    J Phys Chem Lett; 2018 Jun 21; 9(12):3544-3553. PubMed ID: 29886744
    [Abstract] [Full Text] [Related]

  • 8. Ab initio molecular dynamics determination of competitive O₂ vs. N₂ adsorption at open metal sites of M₂(dobdc).
    Parkes MV, Greathouse JA, Hart DB, Gallis DF, Nenoff TM.
    Phys Chem Chem Phys; 2016 Apr 28; 18(16):11528-38. PubMed ID: 27063148
    [Abstract] [Full Text] [Related]

  • 9. Intercalation of Coordinatively Unsaturated Fe(III) Ion within Interpenetrated Metal-Organic Framework MOF-5.
    Holmberg RJ, Burns T, Greer SM, Kobera L, Stoian SA, Korobkov I, Hill S, Bryce DL, Woo TK, Murugesu M.
    Chemistry; 2016 Jun 01; 22(23):7711-5. PubMed ID: 27061210
    [Abstract] [Full Text] [Related]

  • 10. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates.
    Göltl F, Hafner J.
    J Chem Phys; 2012 Feb 14; 136(6):064503. PubMed ID: 22360191
    [Abstract] [Full Text] [Related]

  • 11. On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal-organic frameworks.
    Rosnes MH, Sheptyakov D, Franz A, Frontzek M, Dietzel PDC, Georgiev PA.
    Phys Chem Chem Phys; 2017 Oct 04; 19(38):26346-26357. PubMed ID: 28936514
    [Abstract] [Full Text] [Related]

  • 12. A DFT Screening of M-HKUST-1 MOFs for Nitrogen-Containing Compounds Adsorption.
    Zong S, Zhang Y, Lu N, Ma P, Wang J, Shi XR.
    Nanomaterials (Basel); 2018 Nov 20; 8(11):. PubMed ID: 30463353
    [Abstract] [Full Text] [Related]

  • 13. The insertion of gas molecules into polyhedral oligomeric silsesquioxane (POSS) cages: understanding the energy of insertion using quantum chemical calculations.
    Skelton AA, Fried JR.
    Phys Chem Chem Phys; 2013 Mar 28; 15(12):4341-54. PubMed ID: 23412381
    [Abstract] [Full Text] [Related]

  • 14. Ab Initio Study of the Adsorption of Small Molecules on Metal-Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion.
    Mavrandonakis A, Vogiatzis KD, Boese AD, Fink K, Heine T, Klopper W.
    Inorg Chem; 2015 Sep 08; 54(17):8251-63. PubMed ID: 26252363
    [Abstract] [Full Text] [Related]

  • 15. Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material.
    Howe JD, Liu Y, Flores L, Dixon DA, Sholl DS.
    J Chem Theory Comput; 2017 Mar 14; 13(3):1341-1350. PubMed ID: 28221797
    [Abstract] [Full Text] [Related]

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  • 18. Effect of pillar modules and their stoichiometry in 3D porous frameworks of Zn(II) with [Fe(CN)6]3-: high CO2/N2 and CO2/CH4 selectivity.
    Hazra A, Bonakala S, Reddy SK, Balasubramanian S, Maji TK.
    Inorg Chem; 2013 Oct 07; 52(19):11385-97. PubMed ID: 24032436
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