373 related articles for article (PubMed ID: 16729339)
21. Comparison of the catalytic activity of Au3, Au4+, Au5, and Au5- in the gas-phase reaction of H2 and O2 to form hydrogen peroxide: a density functional theory investigation.
Joshi AM; Delgass WN; Thomson KT
J Phys Chem B; 2005 Dec; 109(47):22392-406. PubMed ID: 16853917
[TBL] [Abstract][Full Text] [Related]
22. Methanol adsorption on the beta-Ga2O3 surface with oxygen vacancies: theoretical and experimental approach.
Branda MM; Collins SE; Castellani NJ; Baltanas MA; Bonivardi AL
J Phys Chem B; 2006 Jun; 110(24):11847-53. PubMed ID: 16800487
[TBL] [Abstract][Full Text] [Related]
23. Proton transfer in adsorbed water dimers.
Hu XL; Klimes J; Michaelides A
Phys Chem Chem Phys; 2010 Apr; 12(16):3953-6. PubMed ID: 20379486
[TBL] [Abstract][Full Text] [Related]
24. Surface S(N)2 reaction by H2O on chlorinated Si(100)-2 x 1 surface.
Lee HS; An KS; Kim Y; Choi CH
J Phys Chem B; 2005 Jun; 109(21):10909-14. PubMed ID: 16852328
[TBL] [Abstract][Full Text] [Related]
25. 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; 109(29):14205-18. PubMed ID: 16852784
[TBL] [Abstract][Full Text] [Related]
26. Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites.
Fink K
Phys Chem Chem Phys; 2006 Apr; 8(13):1482-9. PubMed ID: 16633631
[TBL] [Abstract][Full Text] [Related]
27. 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; 8(6):849-55. PubMed ID: 17377938
[TBL] [Abstract][Full Text] [Related]
28. Chemisorption of HCl to the MgO(001) surface: a DFT study.
Markmann A; Gavartin JL; Shluger AL
Phys Chem Chem Phys; 2006 Oct; 8(37):4359-67. PubMed ID: 16986079
[TBL] [Abstract][Full Text] [Related]
29. Water dissociation associated with NO2 coadsorption on Mo(110)-(1 x 6)-O: effect of coverage and electronic properties of oxygen.
Min BK; Quiller RG; Deiner LJ; Friend CM
J Phys Chem B; 2005 Nov; 109(43):20463-8. PubMed ID: 16853648
[TBL] [Abstract][Full Text] [Related]
30. Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics.
Kotomin EA; Mastrikov YA; Heifets E; Maier J
Phys Chem Chem Phys; 2008 Aug; 10(31):4644-9. PubMed ID: 18665314
[TBL] [Abstract][Full Text] [Related]
31. Water adsorption onto Y and V sites at the surface of the YVO4 photocatalyst and related electronic properties.
Oshikiri M; Boero M; Matsushita A; Ye J
J Chem Phys; 2009 Jul; 131(3):034701. PubMed ID: 19624215
[TBL] [Abstract][Full Text] [Related]
32. Density functional study of the interaction between small Au clusters, Au(n) (n=1-7) and the rutile TiO2 surface. II. Adsorption on a partially reduced surface.
Chrétien S; Metiu H
J Chem Phys; 2007 Dec; 127(24):244708. PubMed ID: 18163696
[TBL] [Abstract][Full Text] [Related]
33. A density functional theory study of the coadsorption of water and oxygen on TiO2(110).
Zhang C; Lindan PJ
J Chem Phys; 2004 Aug; 121(8):3811-5. PubMed ID: 15303949
[TBL] [Abstract][Full Text] [Related]
34. Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces.
Liu Y; Wang Y; Chen G
J Mol Model; 2011 May; 17(5):1061-8. PubMed ID: 20658303
[TBL] [Abstract][Full Text] [Related]
35. First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the alpha-Al2O3(0001) surface.
Sorescu DC; Boatz JA; Thompson DL
J Phys Chem B; 2005 Feb; 109(4):1451-63. PubMed ID: 16851116
[TBL] [Abstract][Full Text] [Related]
36. Theoretical calculation of the dehydrogenation of ethanol on a Rh/CeO2(111) surface.
Chen HL; Liu SH; Ho JJ
J Phys Chem B; 2006 Aug; 110(30):14816-23. PubMed ID: 16869591
[TBL] [Abstract][Full Text] [Related]
37. Adsorption of 1-octanol at the free water surface as studied by Monte Carlo simulation.
Jedlovszky P; Varga I; Gilányi T
J Chem Phys; 2004 Jun; 120(24):11839-51. PubMed ID: 15268218
[TBL] [Abstract][Full Text] [Related]
38. Probing electron transfer dynamics at MgO surfaces by Mg-atom desorption.
Joly AG; Henyk M; Beck KM; Trevisanutto PE; Sushko PV; Hess WP; Shluger AL
J Phys Chem B; 2006 Sep; 110(37):18093-6. PubMed ID: 16970417
[TBL] [Abstract][Full Text] [Related]
39. On the mechanisms of oxidation of organic sulfides by H2O2 in aqueous solutions.
Chu JW; Trout BL
J Am Chem Soc; 2004 Jan; 126(3):900-8. PubMed ID: 14733566
[TBL] [Abstract][Full Text] [Related]
40. Identifying the O2 diffusion and reduction mechanisms on CeO2 electrolyte in solid oxide fuel cells: a DFT + U study.
Chen HT; Chang JG; Chen HL; Ju SP
J Comput Chem; 2009 Nov; 30(15):2433-42. PubMed ID: 19360791
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
