BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

2938 related articles for article (PubMed ID: 17949141)

  • 1. 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]  

  • 2. 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]  

  • 3. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
    Goerigk L; Moellmann J; Grimme S
    Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A revised electronic Hessian for approximate time-dependent density functional theory.
    Ziegler T; Seth M; Krykunov M; Autschbach J
    J Chem Phys; 2008 Nov; 129(18):184114. PubMed ID: 19045393
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory.
    Goerigk L; Grimme S
    J Phys Chem A; 2009 Jan; 113(4):767-76. PubMed ID: 19102628
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM; Coriani S; Helgaker T
    J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR; Schreiber M; Sauer SP; Thiel W
    J Chem Phys; 2008 Sep; 129(10):104103. PubMed ID: 19044904
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
    Neese F; Schwabe T; Grimme S
    J Chem Phys; 2007 Mar; 126(12):124115. PubMed ID: 17411116
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. 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]  

  • 14. 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]  

  • 15. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules.
    Grimme S
    J Chem Phys; 2013 Jun; 138(24):244104. PubMed ID: 23822224
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods.
    Rhee YM; Head-Gordon M
    J Phys Chem A; 2007 Jun; 111(24):5314-26. PubMed ID: 17521172
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
    Zhang W; Truhlar DG; Tang M
    J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Semiempirical double-hybrid density functional with improved description of long-range correlation.
    Benighaus T; DiStasio RA; Lochan RC; Chai JD; Head-Gordon M
    J Phys Chem A; 2008 Mar; 112(12):2702-12. PubMed ID: 18318517
    [TBL] [Abstract][Full Text] [Related]  

  • 20. On the accuracy of computed excited-state dipole moments.
    King RA
    J Phys Chem A; 2008 Jun; 112(25):5727-33. PubMed ID: 18517183
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 147.