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 *

1802 related articles for article (PubMed ID: 17279730)

  • 1. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G; Musgrave CB
    J Phys Chem A; 2007 Mar; 111(8):1554-61. PubMed ID: 17279730
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM; De Proft F; Tozer DJ
    J Chem Phys; 2008 Jul; 129(4):044110. PubMed ID: 18681637
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S; Neese F
    J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT.
    FĂ©lix M; Voityuk AA
    J Phys Chem A; 2008 Sep; 112(38):9043-9. PubMed ID: 18754606
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. 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]  

  • 7. TD-DFT description of photoabsorption and electron transfer in a covalently bonded porphyrin-fullerene dyad.
    Cramariuc O; Hukka TI; Rantala TT; Lemmetyinen H
    J Phys Chem A; 2006 Nov; 110(45):12470-6. PubMed ID: 17091952
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. 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]  

  • 10. Density functionals for inorganometallic and organometallic chemistry.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.
    Vargas R; Garza J; Cedillo A
    J Phys Chem A; 2005 Oct; 109(39):8880-92. PubMed ID: 16834292
    [TBL] [Abstract][Full Text] [Related]  

  • 12. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.
    Sonk JA; Schlegel HB
    J Phys Chem A; 2011 Oct; 115(42):11832-40. PubMed ID: 21923137
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches.
    Solomon GC; Reimers JR; Hush NS
    J Chem Phys; 2004 Oct; 121(14):6615-27. PubMed ID: 15473716
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
    Holland JP; Green JC
    J Comput Chem; 2010 Apr; 31(5):1008-14. PubMed ID: 19777596
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory.
    Vydrov OA; Scuseria GE
    J Chem Phys; 2005 May; 122(18):184107. PubMed ID: 15918694
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.
    Kanai Y; Wang X; Selloni A; Car R
    J Chem Phys; 2006 Dec; 125(23):234104. PubMed ID: 17190544
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Optical properties of (GaAs)n clusters (n = 2-16).
    Gutsev GL; O'Neal RH; Saha BC; Mochena MD; Johnson E; Bauschlicher CW
    J Phys Chem A; 2008 Oct; 112(43):10728-35. PubMed ID: 18834095
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies.
    Kar R; Song JW; Hirao K
    J Comput Chem; 2013 Apr; 34(11):958-64. PubMed ID: 23299544
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 91.