These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
213 related articles for article (PubMed ID: 17299835)
1. Effect of surrounding point charges on the density functional calculations of NixOx clusters (x = 4-12). Kadossov EB; Gaskell KJ; Langell MA J Comput Chem; 2007 May; 28(7):1240-51. PubMed ID: 17299835 [TBL] [Abstract][Full Text] [Related]
2. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO. Rössler N; Kotsis K; Staemmler V Phys Chem Chem Phys; 2006 Feb; 8(6):697-706. PubMed ID: 16482309 [TBL] [Abstract][Full Text] [Related]
3. 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; 111(24):5232-43. PubMed ID: 17530823 [TBL] [Abstract][Full Text] [Related]
5. Influence of stoichiometry and charge state on the structure and reactivity of cobalt oxide clusters with CO. Johnson GE; Reveles JU; Reilly NM; Tyo EC; Khanna SN; Castleman AW J Phys Chem A; 2008 Nov; 112(45):11330-40. PubMed ID: 18855367 [TBL] [Abstract][Full Text] [Related]
6. Geometric and electronic structures of multiple-decker one-end open sandwich clusters: Eu(n)(C8H8)n- (n = 1-4). Takegami R; Hosoya N; Suzumura J; Nakajima A; Yabushita S J Phys Chem A; 2005 Mar; 109(11):2476-86. PubMed ID: 16833549 [TBL] [Abstract][Full Text] [Related]
7. 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]
8. Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: a comparative density functional study. Uzunova EL; Mikosch H; Nikolov GS J Chem Phys; 2008 Mar; 128(9):094307. PubMed ID: 18331093 [TBL] [Abstract][Full Text] [Related]
9. Structure, stability, electronic and magnetic properties of Ni4 clusters containing impurity atoms. St Petkov P; Vayssilov GN; Krüger S; Rösch N Phys Chem Chem Phys; 2006 Mar; 8(11):1282-91. PubMed ID: 16633608 [TBL] [Abstract][Full Text] [Related]
10. Electronic structure of A- and B-site doped lanthanum manganites: a combined X-ray spectroscopic study. Kuepper K; Falub MC; Prince KC; Galakhov VR; Troyanchuk IO; Chiuzbaian SG; Matteucci M; Wett D; Szargan R; Ovechkina NA; Mukovskii YM; Neumann M J Phys Chem B; 2005 May; 109(19):9354-61. PubMed ID: 16852120 [TBL] [Abstract][Full Text] [Related]
11. Density functional theory studies of spin, charge, and orbital ordering in YBaT2O5 (T = Mn, Fe, Co). Vidya R; Ravindran P; Knizek K; Kjekshus A; Fjellvåg H Inorg Chem; 2008 Aug; 47(15):6608-20. PubMed ID: 18611004 [TBL] [Abstract][Full Text] [Related]
12. Theoretical study on the structural properties and relative stability of M(II)-Al layered double hydroxides based on a cluster model. Yan H; Wei M; Ma J; Li F; Evans DG; Duan X J Phys Chem A; 2009 May; 113(21):6133-41. PubMed ID: 19408921 [TBL] [Abstract][Full Text] [Related]
13. Electron density distributions calculated for the nickel sulfides millerite, vaesite, and heazlewoodite and nickel metal: a case for the importance of ni-ni bond paths for electron transport. Gibbs GV; Downs RT; Prewitt CT; Rosso KM; Ross NL; Cox DF J Phys Chem B; 2005 Nov; 109(46):21788-95. PubMed ID: 16853830 [TBL] [Abstract][Full Text] [Related]
15. A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics. Xu Y; Getman RB; Shelton WA; Schneider WF Phys Chem Chem Phys; 2008 Oct; 10(39):6009-18. PubMed ID: 18825289 [TBL] [Abstract][Full Text] [Related]
16. The behavior of mixed-metal oxides: physical and chemical properties of bulk Ce1-xTbxO2 and nanoparticles of Ce1-xTbxOy. Wang X; Hanson JC; Liu G; Rodriguez JA; Iglesias-Juez A; Fernández-García M J Chem Phys; 2004 Sep; 121(11):5434-44. PubMed ID: 15352838 [TBL] [Abstract][Full Text] [Related]
17. Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations. Ferrari AM; Pisani C; Cinquini F; Giordano L; Pacchioni G J Chem Phys; 2007 Nov; 127(17):174711. PubMed ID: 17994846 [TBL] [Abstract][Full Text] [Related]
18. Structural and electronic properties of Li(2)b(4)O(7). Islam MM; Maslyuk VV; Bredow T; Minot C J Phys Chem B; 2005 Jul; 109(28):13597-604. PubMed ID: 16852703 [TBL] [Abstract][Full Text] [Related]
19. First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk. Li SF; Lu H; Li P; Yang Z; Guo ZX J Chem Phys; 2008 Apr; 128(16):164718. PubMed ID: 18447490 [TBL] [Abstract][Full Text] [Related]
20. Valence ionization of water clusters: from isolated molecules to bulk. Barth S; Oncák M; Ulrich V; Mucke M; Lischke T; Slavícek P; Hergenhahn U J Phys Chem A; 2009 Dec; 113(48):13519-27. PubMed ID: 19856943 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]