223 related articles for article (PubMed ID: 17935426)
1. Density functional theory study of beta-hydride elimination of ethyl on flat and stepped Cu surfaces.
Li X; Gellman AJ; Sholl DS
J Chem Phys; 2007 Oct; 127(14):144710. PubMed ID: 17935426
[TBL] [Abstract][Full Text] [Related]
2. General rules for predicting where a catalytic reaction should occur on metal surfaces: a density functional theory study of C-H and C-O bond breaking/making on flat, stepped, and kinked metal surfaces.
Liu ZP; Hu P
J Am Chem Soc; 2003 Feb; 125(7):1958-67. PubMed ID: 12580623
[TBL] [Abstract][Full Text] [Related]
3. Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations.
Santarossa G; Vargas A; Iannuzzi M; Pignedoli CA; Passerone D; Baiker A
J Chem Phys; 2008 Dec; 129(23):234703. PubMed ID: 19102548
[TBL] [Abstract][Full Text] [Related]
4. Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces.
Bhatia B; Sholl DS
J Chem Phys; 2005 May; 122(20):204707. PubMed ID: 15945764
[TBL] [Abstract][Full Text] [Related]
5. The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface.
Tautermann CS; Clary DC
J Chem Phys; 2005 Apr; 122(13):134702. PubMed ID: 15847484
[TBL] [Abstract][Full Text] [Related]
6. Structures of glycine, enantiopure alanine, and racemic alanine adlayers on Cu(110) and Cu(100) surfaces.
Rankin RB; Sholl DS
J Phys Chem B; 2005 Sep; 109(35):16764-73. PubMed ID: 16853135
[TBL] [Abstract][Full Text] [Related]
7. Coverage effects on the palladium-catalyzed synthesis of vinyl acetate: comparison between theory and experiment.
Calaza F; Stacchiola D; Neurock M; Tysoe WT
J Am Chem Soc; 2010 Feb; 132(7):2202-7. PubMed ID: 20121234
[TBL] [Abstract][Full Text] [Related]
8. First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces.
Li T; Bhatia B; Sholl DS
J Chem Phys; 2004 Nov; 121(20):10241-9. PubMed ID: 15549900
[TBL] [Abstract][Full Text] [Related]
9. Adsorption and activation of CO over flat and stepped Co surfaces: a first principles analysis.
Ge Q; Neurock M
J Phys Chem B; 2006 Aug; 110(31):15368-80. PubMed ID: 16884257
[TBL] [Abstract][Full Text] [Related]
10. Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons.
Vandeputte AG; Sabbe MK; Reyniers MF; Van Speybroeck V; Waroquier M; Marin GB
J Phys Chem A; 2007 Nov; 111(46):11771-86. PubMed ID: 17966994
[TBL] [Abstract][Full Text] [Related]
11. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
van Harrevelt R; Honkala K; Norskov JK; Manthe U
J Chem Phys; 2005 Jun; 122(23):234702. PubMed ID: 16008468
[TBL] [Abstract][Full Text] [Related]
12. Transition state for beta-hydride elimination in alkyl groups on Pt(111).
Ye P; Gellman AJ
J Phys Chem B; 2006 May; 110(19):9660-6. PubMed ID: 16686516
[TBL] [Abstract][Full Text] [Related]
13. Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory.
Bhatia B; Sholl DS
J Chem Phys; 2008 Apr; 128(14):144709. PubMed ID: 18412473
[TBL] [Abstract][Full Text] [Related]
14. Why is formate synthesis insensitive to copper surface structures?
Wang G; Morikawa Y; Matsumoto T; Nakamura J
J Phys Chem B; 2006 Jan; 110(1):9-11. PubMed ID: 16471487
[TBL] [Abstract][Full Text] [Related]
15. Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory.
Peters B; Bell AT; Chakraborty A
J Chem Phys; 2004 Sep; 121(10):4461-6. PubMed ID: 15332875
[TBL] [Abstract][Full Text] [Related]
16. Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces.
Muttaqien F; Hamamoto Y; Inagaki K; Morikawa Y
J Chem Phys; 2014 Jul; 141(3):034702. PubMed ID: 25053329
[TBL] [Abstract][Full Text] [Related]
17. A unique reaction pathway of fluorine-substituted ethyl groups on Cu(111): successive alpha,alpha-fluoride elimination.
Chiang CM; Lu D; Huang JT; Hwang CC; Cho CC; Fan LJ; Yang YW
J Am Chem Soc; 2004 Oct; 126(39):12242-3. PubMed ID: 15453738
[TBL] [Abstract][Full Text] [Related]
18. Monolayer structure of tetracene on Cu (100) surface: parallel geometry.
Dou W; Zhu J; Liao Q; Zhang H; He P; Bao S
J Chem Phys; 2008 Jun; 128(24):244706. PubMed ID: 18601364
[TBL] [Abstract][Full Text] [Related]
19. Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces.
Lim KH; Chen ZX; Neyman KM; Rösch N
J Phys Chem B; 2006 Aug; 110(30):14890-7. PubMed ID: 16869600
[TBL] [Abstract][Full Text] [Related]
20. Importance of electronegativity differences and surface structure in molecular dissociation reactions at transition metal surfaces.
Crawford P; Hu P
J Phys Chem B; 2006 Dec; 110(49):24929-35. PubMed ID: 17149914
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
