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 *

283 related articles for article (PubMed ID: 19812836)

  • 1. Structural and electronic properties of gold microclusters: assessment of the localized Hartree-Fock method.
    Fabiano E; Piacenza M; Della Sala F
    Phys Chem Chem Phys; 2009 Oct; 11(40):9160-9. PubMed ID: 19812836
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: the role of exact exchange.
    Fabiano E; Piacenza M; D'Agostino S; Della Sala F
    J Chem Phys; 2009 Dec; 131(23):234101. PubMed ID: 20025308
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional.
    Nakata A; Imamura Y; Otsuka T; Nakai H
    J Chem Phys; 2006 Mar; 124(9):94105. PubMed ID: 16526843
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Static dipole polarizability and binding energy of sodium clusters Nan (n=1-10): A critical assessment of all-electron based post Hartree-Fock and density functional methods.
    Chandrakumar KR; Ghanty TK; Ghosh SK
    J Chem Phys; 2004 Apr; 120(14):6487-94. PubMed ID: 15267538
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
    J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Why does the B3LYP hybrid functional fail for metals?
    Paier J; Marsman M; Kresse G
    J Chem Phys; 2007 Jul; 127(2):024103. PubMed ID: 17640115
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S
    J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree-Fock-based density-functional theory.
    Teale AM; Tozer DJ
    J Chem Phys; 2005 Jan; 122(3):34101. PubMed ID: 15740186
    [TBL] [Abstract][Full Text] [Related]  

  • 9. How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.
    Matta CF
    J Comput Chem; 2010 Apr; 31(6):1297-311. PubMed ID: 19882732
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. 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]  

  • 12. Molecular dynamics simulation of liquid water: hybrid density functionals.
    Todorova T; Seitsonen AP; Hutter J; Kuo IF; Mundy CJ
    J Phys Chem B; 2006 Mar; 110(8):3685-91. PubMed ID: 16494424
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
    Song JW; Watson MA; Nakata A; Hirao K
    J Chem Phys; 2008 Nov; 129(18):184113. PubMed ID: 19045392
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Assessment of the accuracy of long-range corrected functionals for describing the electronic and optical properties of silver clusters.
    Silverstein DW; Jensen L
    J Chem Phys; 2010 May; 132(19):194302. PubMed ID: 20499958
    [TBL] [Abstract][Full Text] [Related]  

  • 16. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.
    Xu X; Goddard WA
    J Chem Phys; 2004 Sep; 121(9):4068-82. PubMed ID: 15332952
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study.
    Xenides D; Randolf BR; Rode BM
    J Chem Phys; 2005 May; 122(17):174506. PubMed ID: 15910044
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
    Zwijnenburg MA; Sousa C; Sokol AA; Bromley ST
    J Chem Phys; 2008 Jul; 129(1):014706. PubMed ID: 18624495
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?
    Izmaylov AF; Scuseria GE
    J Chem Phys; 2008 Jul; 129(3):034101. PubMed ID: 18647010
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 15.