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.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

613 related articles for article (PubMed ID: 19672535)

  • 1. Ab initio DFT+U study of He atom incorporation into UO(2) crystals.
    Gryaznov D; Heifets E; Kotomin E
    Phys Chem Chem Phys; 2009 Sep; 11(33):7241-7. PubMed ID: 19672535
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Structural, electronic and magnetic properties of V(2)O(5-x): An ab initio study.
    Xiao ZR; Guo GY
    J Chem Phys; 2009 Jun; 130(21):214704. PubMed ID: 19508084
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations.
    Finazzi E; Di Valentin C; Pacchioni G; Selloni A
    J Chem Phys; 2008 Oct; 129(15):154113. PubMed ID: 19045182
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Low-lying electronic states of M(3)O(9)(-) and M(3)O(9)(2-) (M = Mo, W).
    Li S; Dixon DA
    J Phys Chem A; 2007 Nov; 111(43):11093-9. PubMed ID: 17929780
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
    Hafner J
    J Comput Chem; 2008 Oct; 29(13):2044-78. PubMed ID: 18623101
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
    J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
    [TBL] [Abstract][Full Text] [Related]  

  • 8. A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI).
    Shamov GA; Schreckenbach G; Vo TN
    Chemistry; 2007; 13(17):4932-47. PubMed ID: 17373000
    [TBL] [Abstract][Full Text] [Related]  

  • 9. On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.
    Ramírez-Solís A
    J Chem Phys; 2007 Jun; 126(22):224105. PubMed ID: 17581042
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Theoretical actinide molecular science.
    Schreckenbach G; Shamov GA
    Acc Chem Res; 2010 Jan; 43(1):19-29. PubMed ID: 19719099
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.
    Clavaguéra-Sarrio C; Vallet V; Maynau D; Marsden CJ
    J Chem Phys; 2004 Sep; 121(11):5312-21. PubMed ID: 15352824
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ab initio study of stoichiometric gallium phosphide clusters.
    Kamal C; Ghanty TK; Banerjee A; Chakrabarti A
    J Chem Phys; 2009 Jan; 130(2):024308. PubMed ID: 19154029
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Competition between structural distortion and magnetic moment formation in fullerene C20.
    Han MJ; Kim G; Lee JI; Yu J
    J Chem Phys; 2009 May; 130(18):184107. PubMed ID: 19449908
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Coverage of dynamic correlation effects by density functional theory functionals: density-based analysis for neon.
    Jankowski K; Nowakowski K; Grabowski I; Wasilewski J
    J Chem Phys; 2009 Apr; 130(16):164102. PubMed ID: 19405556
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: a comparative density functional theory study with and without correction for on-site Coulomb interaction.
    Zhang WB; Li J; Tang BY
    J Chem Phys; 2013 Jun; 138(24):244703. PubMed ID: 23822260
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.
    Labat F; Baranek P; Domain C; Minot C; Adamo C
    J Chem Phys; 2007 Apr; 126(15):154703. PubMed ID: 17461655
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals.
    Baerends EJ; Gritsenko OV
    J Chem Phys; 2005 Aug; 123(6):62202. PubMed ID: 16122288
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Hole localization in Al doped silica: A DFT + U description.
    Nolan M; Watson GW
    J Chem Phys; 2006 Oct; 125(14):144701. PubMed ID: 17042625
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Ab initio investigation of structure and cohesive energy of crystalline urea.
    Civalleri B; Doll K; Zicovich-Wilson CM
    J Phys Chem B; 2007 Jan; 111(1):26-33. PubMed ID: 17201425
    [TBL] [Abstract][Full Text] [Related]  

  • 20. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs.
    Arroyo-de Dompablo ME; Morales-García A; Taravillo M
    J Chem Phys; 2011 Aug; 135(5):054503. PubMed ID: 21823708
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 31.