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 *

431 related articles for article (PubMed ID: 19890519)

  • 1. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
    Besley NA; Peach MJ; Tozer DJ
    Phys Chem Chem Phys; 2009 Nov; 11(44):10350-8. PubMed ID: 19890519
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y; Otsuka T; Nakai H
    J Comput Chem; 2007 Sep; 28(12):2067-74. PubMed ID: 17436256
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Self-consistent-field calculations of core excited states.
    Besley NA; Gilbert AT; Gill PM
    J Chem Phys; 2009 Mar; 130(12):124308. PubMed ID: 19334831
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations.
    Schmidt N; Fink R; Hieringer W
    J Chem Phys; 2010 Aug; 133(5):054703. PubMed ID: 20707545
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces.
    Asmuruf FA; Besley NA
    J Chem Phys; 2008 Aug; 129(6):064705. PubMed ID: 18715100
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.
    Chiba M; Tsuneda T; Hirao K
    J Chem Phys; 2006 Apr; 124(14):144106. PubMed ID: 16626179
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
    Petrenko T; Kossmann S; Neese F
    J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.
    Lehtonen O; Sundholm D; Send R; Johansson MP
    J Chem Phys; 2009 Jul; 131(2):024301. PubMed ID: 19603985
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.
    Guan J; Wang F; Ziegler T; Cox H
    J Chem Phys; 2006 Jul; 125(4):44314. PubMed ID: 16942149
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Time dependent density functional investigation of the near-edge absorption spectra of V2O5.
    De Francesco R; Stener M; Causà M; Toffoli D; Fronzoni G
    Phys Chem Chem Phys; 2006 Oct; 8(37):4300-10. PubMed ID: 16986073
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A long-range-corrected time-dependent density functional theory.
    Tawada Y; Tsuneda T; Yanagisawa S; Yanai T; Hirao K
    J Chem Phys; 2004 May; 120(18):8425-33. PubMed ID: 15267767
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Nuclear quantum effects in the structure and lineshapes of the N2 near-edge x-ray absorption fine structure spectrum.
    Fatehi S; Schwartz CP; Saykally RJ; Prendergast D
    J Chem Phys; 2010 Mar; 132(9):094302. PubMed ID: 20210393
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Matrix effects in the carbon 1s near edge x-ray absorption fine structure spectra of condensed alkanes.
    Urquhart SG; Gillies R
    J Chem Phys; 2006 Jun; 124(23):234704. PubMed ID: 16821938
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory.
    Wong BM; Piacenza M; Della Sala F
    Phys Chem Chem Phys; 2009 Jun; 11(22):4498-508. PubMed ID: 19475168
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules.
    Rappoport D; Furche F
    J Chem Phys; 2005 Feb; 122(6):064105. PubMed ID: 15740365
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Simulation of x-ray absorption near edge spectra of electronically excited ruthenium tris-2,2'-bipyridine.
    Campbell L; Mukamel S
    J Chem Phys; 2004 Dec; 121(24):12323-33. PubMed ID: 15606251
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 22.