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 *

281 related articles for article (PubMed ID: 15366989)

  • 1. A semiempirical generalized gradient approximation exchange-correlation functional.
    Keal TW; Tozer DJ
    J Chem Phys; 2004 Sep; 121(12):5654-60. PubMed ID: 15366989
    [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. 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]  

  • 4. 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]  

  • 5. 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]  

  • 6. Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.
    Zhao Y; Truhlar DG
    J Chem Phys; 2008 May; 128(18):184109. PubMed ID: 18532801
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. 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]  

  • 10. 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]  

  • 11. Assessment of a Coulomb-attenuated exchange-correlation energy functional.
    Peach MJ; Helgaker T; Sałek P; Keal TW; Lutnaes OB; Tozer DJ; Handy NC
    Phys Chem Chem Phys; 2006 Feb; 8(5):558-62. PubMed ID: 16482297
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. 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]  

  • 14. Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional.
    Zhao Y; Truhlar DG
    J Phys Chem A; 2008 Jul; 112(30):6794-9. PubMed ID: 18613657
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.
    Perdew JP; Tao J; Staroverov VN; Scuseria GE
    J Chem Phys; 2004 Apr; 120(15):6898-911. PubMed ID: 15267588
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.
    del Campo JM; Gázquez JL; Trickey SB; Vela A
    J Chem Phys; 2012 Mar; 136(10):104108. PubMed ID: 22423829
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.
    Goerigk L; Grimme S
    Phys Chem Chem Phys; 2011 Apr; 13(14):6670-88. PubMed ID: 21384027
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.
    Tao J; Perdew JP
    J Chem Phys; 2005 Mar; 122(11):114102. PubMed ID: 15836196
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 15.