588 related articles for article (PubMed ID: 20170239)
21. Spectroscopic and computational study of a non-heme iron [Fe-NO]7 system: exploring the geometric and electronic structures of the nitrosyl adduct of iron superoxide dismutase.
Jackson TA; Yikilmaz E; Miller AF; Brunold TC
J Am Chem Soc; 2003 Jul; 125(27):8348-63. PubMed ID: 12837107
[TBL] [Abstract][Full Text] [Related]
22. Density functional study of the structures and electronic properties of nitrogen-doped Ni(n) clusters, n = 1-10.
Chikhaoui A; Haddab K; Bouarab S; Vega A
J Phys Chem A; 2011 Dec; 115(48):13997-4005. PubMed ID: 22026538
[TBL] [Abstract][Full Text] [Related]
23. Carbon-doped zigzag boron nitride nanoribbons with widely tunable electronic and magnetic properties: insight from density functional calculations.
Tang S; Cao Z
Phys Chem Chem Phys; 2010 Mar; 12(10):2313-20. PubMed ID: 20449344
[TBL] [Abstract][Full Text] [Related]
24. Analysis of the spin exchange interactions and the ordered magnetic structures of lithium transition metal phosphates LiMPO4 (M = Mn, Fe, Co, Ni) with the olivine structure.
Dai D; Whangbo MH; Koo HJ; Rocquefelte X; Jobic S; Villesuzanne A
Inorg Chem; 2005 Apr; 44(7):2407-13. PubMed ID: 15792477
[TBL] [Abstract][Full Text] [Related]
25. Doping of rhenium disulfide monolayers: a systematic first principles study.
Çakır D; Sahin H; Peeters FM
Phys Chem Chem Phys; 2014 Aug; 16(31):16771-9. PubMed ID: 25001566
[TBL] [Abstract][Full Text] [Related]
26. Effect of Ni charge states on structural, electronic, magnetic, and optical properties of InN.
Usman Z; Cao C; Khan M; Mahmood T; Niazi AR
J Phys Chem A; 2013 Jul; 117(27):5650-4. PubMed ID: 23773208
[TBL] [Abstract][Full Text] [Related]
27. A density-functional study of the structures, binding energies and total spins of Ni-Fe clusters using nonlocal norm-conserving pseudopotentials and the generalized gradient approximation.
Longo RC; Noya EG; Gallego LJ
J Chem Phys; 2005 Feb; 122(8):84311. PubMed ID: 15836043
[TBL] [Abstract][Full Text] [Related]
28. First-principles investigations of the magnetic properties of graphite boron nitride sheet induced by Fe doping.
Deng X; Wang W; Zhang D; Lu W; Fan B
J Phys Condens Matter; 2010 May; 22(20):205501. PubMed ID: 21393706
[TBL] [Abstract][Full Text] [Related]
29. Electronic structure of a binuclear nickel complex of relevance to [NiFe] hydrogenase.
van Gastel M; Shaw JL; Blake AJ; Flores M; Schröder M; McMaster J; Lubitz W
Inorg Chem; 2008 Dec; 47(24):11688-97. PubMed ID: 18998627
[TBL] [Abstract][Full Text] [Related]
30. Nitrogen/boron doping position dependence of the electronic properties of a triangular graphene.
Yu S; Zheng W; Wang C; Jiang Q
ACS Nano; 2010 Dec; 4(12):7619-29. PubMed ID: 21090583
[TBL] [Abstract][Full Text] [Related]
31. Theoretical study of the structural and electronic properties of the Fe(6)-(C(6)H(6))(m), m = 3, 4, complexes.
Valencia I; Castro M
J Phys Chem A; 2010 Jan; 114(1):21-8. PubMed ID: 20000481
[TBL] [Abstract][Full Text] [Related]
32. First-principles studies of BN sheets with absorbed transition metal single atoms or dimers: stabilities, electronic structures, and magnetic properties.
Ma D; Lu Z; Ju W; Tang Y
J Phys Condens Matter; 2012 Apr; 24(14):145501. PubMed ID: 22410806
[TBL] [Abstract][Full Text] [Related]
33. Electronic structure of tubular aromatic molecules derived from the metallic (5,5) armchair single wall carbon nanotube.
Zhou Z; Steigerwald M; Hybertsen M; Brus L; Friesner RA
J Am Chem Soc; 2004 Mar; 126(11):3597-607. PubMed ID: 15025489
[TBL] [Abstract][Full Text] [Related]
34. DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.
Varadwaj PR; Cukrowski I; Marques HM
J Phys Chem A; 2008 Oct; 112(42):10657-66. PubMed ID: 18823109
[TBL] [Abstract][Full Text] [Related]
35. Electronic structure of six-coordinate iron(III)-porphyrin NO adducts: the elusive iron(III)-NO(radical) state and its influence on the properties of these complexes.
Praneeth VK; Paulat F; Berto TC; George SD; Näther C; Sulok CD; Lehnert N
J Am Chem Soc; 2008 Nov; 130(46):15288-303. PubMed ID: 18942830
[TBL] [Abstract][Full Text] [Related]
36. Correlation induced insulator to metal transition: a systematic density functional study on highly doped n-type trans-polyacetylene.
Sen S; Chakrabarti S
J Chem Phys; 2006 Jan; 124(3):034702. PubMed ID: 16438595
[TBL] [Abstract][Full Text] [Related]
37. Theoretical study of the structural and electronic properties of the Fe(n)(C(6)H(6))(m), nValencia I; Castro M
Phys Chem Chem Phys; 2010 Jul; 12(27):7545-54. PubMed ID: 20523941
[TBL] [Abstract][Full Text] [Related]
38. Electronic and magnetic properties of substituted BN sheets: a density functional theory study.
Zhou YG; Yang P; Wang ZG; Zu XT; Xiao HY; Sun X; Khaleel MA; Gao F
Phys Chem Chem Phys; 2011 Apr; 13(16):7378-83. PubMed ID: 21423980
[TBL] [Abstract][Full Text] [Related]
39. Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment.
Xie RH; Bryant GW; Sun G; Nicklaus MC; Heringer D; Frauenheim T; Manaa MR; Smith VH; Araki Y; Ito O
J Chem Phys; 2004 Mar; 120(11):5133-47. PubMed ID: 15267383
[TBL] [Abstract][Full Text] [Related]
40. Spin waves in the (0, π) and (0, π, π) ordered SDW states of the t-t' Hubbard model: application to doped iron pnictides.
Raghuvanshi N; Singh A
J Phys Condens Matter; 2010 Oct; 22(42):422202. PubMed ID: 21403305
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]