263 related articles for article (PubMed ID: 21786989)
21. Doping-enhanced hyperpolarizabilities of silicon clusters: a global ab initio and density functional theory study of Si10 (Li, Na, K)n (n=1, 2) clusters.
Karamanis P; Marchal R; Carbonniére P; Pouchan C
J Chem Phys; 2011 Jul; 135(4):044511. PubMed ID: 21806142
[TBL] [Abstract][Full Text] [Related]
22. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.
Hammond JR; Govind N; Kowalski K; Autschbach J; Xantheas SS
J Chem Phys; 2009 Dec; 131(21):214103. PubMed ID: 19968333
[TBL] [Abstract][Full Text] [Related]
23. Validation of density functional methods for the calculation of small gold clusters.
Shi YK; Li ZH; Fan KN
J Phys Chem A; 2010 Sep; 114(37):10297-308. PubMed ID: 20806984
[TBL] [Abstract][Full Text] [Related]
24. Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters.
Banerjee A; Chakrabarti A; Ghanty TK
J Chem Phys; 2007 Oct; 127(13):134103. PubMed ID: 17919007
[TBL] [Abstract][Full Text] [Related]
25. Study of absorption spectra and (hyper)polarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using density functional response approach.
Lan YZ; Feng YL
J Chem Phys; 2009 Aug; 131(5):054509. PubMed ID: 19673576
[TBL] [Abstract][Full Text] [Related]
26. Low-energy isomer identification, structural evolution, and magnetic properties in manganese-doped gold clusters MnAu(n) (n = 1-16).
Zhang M; Zhang H; Zhao L; Li Y; Luo Y
J Phys Chem A; 2012 Feb; 116(6):1493-502. PubMed ID: 22225504
[TBL] [Abstract][Full Text] [Related]
27. Density functional investigation of the interaction of acetone with small gold clusters.
Shafai GS; Shetty S; Krishnamurty S; Shah V; Kanhere DG
J Chem Phys; 2007 Jan; 126(1):014704. PubMed ID: 17212508
[TBL] [Abstract][Full Text] [Related]
28. Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.
Wang SJ; Kuang XY; Lu C; Li YF; Zhao YR
Phys Chem Chem Phys; 2011 Jun; 13(21):10119-30. PubMed ID: 21519630
[TBL] [Abstract][Full Text] [Related]
29. Geometries, stabilities, and electronic properties of small anion Mg-doped gold clusters: a density functional theory study.
Li YF; Kuang XY; Wang SJ; Zhao YR
J Phys Chem A; 2010 Nov; 114(43):11691-8. PubMed ID: 20936875
[TBL] [Abstract][Full Text] [Related]
30. Understanding the evolution of luminescent gold quantum clusters in protein templates.
Chaudhari K; Xavier PL; Pradeep T
ACS Nano; 2011 Nov; 5(11):8816-27. PubMed ID: 22010989
[TBL] [Abstract][Full Text] [Related]
31. Atomistic dipole moments and polarizabilities of Na(N) clusters, N = 2-20.
Jackson K; Ma L; Yang M; Jellinek J
J Chem Phys; 2008 Oct; 129(14):144309. PubMed ID: 19045149
[TBL] [Abstract][Full Text] [Related]
32. O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: the importance of spin conservation.
Chrétien S; Metiu H
J Chem Phys; 2008 Aug; 129(7):074705. PubMed ID: 19044790
[TBL] [Abstract][Full Text] [Related]
33. Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9).
Karamanis P; Bégué D; Pouchan C
J Chem Phys; 2007 Sep; 127(9):094706. PubMed ID: 17824758
[TBL] [Abstract][Full Text] [Related]
34. DFT study of bimetallic palladium-gold clusters Pd(n)Au(m) of low nuclearities (n + m ≤ 14).
Zanti G; Peeters D
J Phys Chem A; 2010 Sep; 114(38):10345-56. PubMed ID: 20812747
[TBL] [Abstract][Full Text] [Related]
35. Dipole orientation and surface cluster size effects on chemisorption-induced magnetism: a DFT study of the interaction of gold-thiopolypeptide.
Puerta L; Franco HJ; Murgich J; Gonzalez C; Simón-Manso Y; Mujica V
J Phys Chem A; 2008 Oct; 112(40):9771-83. PubMed ID: 18788718
[TBL] [Abstract][Full Text] [Related]
36. Size-dependent binding energies of methane to small gold clusters.
Lang SM; Bernhardt TM; Barnett RN; Landman U
Chemphyschem; 2010 May; 11(7):1570-7. PubMed ID: 20379980
[TBL] [Abstract][Full Text] [Related]
37. Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Au(n) (M = Ag, Cu; n = 1-10) clusters: comparison with pure gold clusters.
Zhao YR; Kuang XY; Zheng BB; Li YF; Wang SJ
J Phys Chem A; 2011 Feb; 115(5):569-76. PubMed ID: 21192697
[TBL] [Abstract][Full Text] [Related]
38. Partial oxidation of propylene to propylene oxide over a neutral gold trimer in the gas phase: a density functional theory study.
Joshi AM; Delgass WN; Thomson KT
J Phys Chem B; 2006 Feb; 110(6):2572-81. PubMed ID: 16471857
[TBL] [Abstract][Full Text] [Related]
39. Molecules for organic electronics studied one by one.
Meyer J; Wadewitz A; Lokamani ; Toher C; Gresser R; Leo K; Riede M; Moresco F; Cuniberti G
Phys Chem Chem Phys; 2011 Aug; 13(32):14421-6. PubMed ID: 21796307
[TBL] [Abstract][Full Text] [Related]
40. Theoretical investigation of the (hyper)polarizabilities of pyrrole homologues C4H4XH (X = N, P, As, Sb, Bi). A coupled-cluster and density functional theory study.
Alparone A; Reis H; Papadopoulos MG
J Phys Chem A; 2006 May; 110(17):5909-18. PubMed ID: 16640389
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]