BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

265 related articles for article (PubMed ID: 21054014)

  • 1. Correcting for dispersion interaction and beyond in density functional theory through force matching.
    Song Y; Akin-Ojo O; Wang F
    J Chem Phys; 2010 Nov; 133(17):174115. PubMed ID: 21054014
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes.
    Wodrich MD; Jana DF; Schleyer Pv; Corminboeuf C
    J Phys Chem A; 2008 Nov; 112(45):11495-500. PubMed ID: 18925729
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.
    Shimojo F; Wu Z; Nakano A; Kalia RK; Vashishta P
    J Chem Phys; 2010 Mar; 132(9):094106. PubMed ID: 20210388
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
    Zope RR; Dunlap BI
    J Chem Phys; 2006 Jan; 124(4):044107. PubMed ID: 16460149
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
    Grimme S
    J Comput Chem; 2004 Sep; 25(12):1463-73. PubMed ID: 15224390
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.
    Göltl F; Hafner J
    J Chem Phys; 2011 Feb; 134(6):064102. PubMed ID: 21322656
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Effect of the damping function in dispersion corrected density functional theory.
    Grimme S; Ehrlich S; Goerigk L
    J Comput Chem; 2011 May; 32(7):1456-65. PubMed ID: 21370243
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.
    Schwabe T; Grimme S
    Phys Chem Chem Phys; 2007 Jul; 9(26):3397-406. PubMed ID: 17664963
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
    Sun YY; Kim YH; Lee K; Zhang SB
    J Chem Phys; 2008 Oct; 129(15):154102. PubMed ID: 19045171
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations.
    Misquitta AJ; Podeszwa R; Jeziorski B; Szalewicz K
    J Chem Phys; 2005 Dec; 123(21):214103. PubMed ID: 16356035
    [TBL] [Abstract][Full Text] [Related]  

  • 14. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems.
    Xu X; Zhang Q; Muller RP; Goddard WA
    J Chem Phys; 2005 Jan; 122(1):14105. PubMed ID: 15638640
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Density functional energy decomposition into one- and two-atom contributions.
    Vyboishchikov SF; Salvador P; Duran M
    J Chem Phys; 2005 Jun; 122(24):244110. PubMed ID: 16035749
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model.
    Murdachaew G; de Gironcoli S; Scoles G
    J Phys Chem A; 2008 Oct; 112(40):9993-1005. PubMed ID: 18771248
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes.
    Corminboeuf C
    Acc Chem Res; 2014 Nov; 47(11):3217-24. PubMed ID: 24655016
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
    Grimme S; Antony J; Ehrlich S; Krieg H
    J Chem Phys; 2010 Apr; 132(15):154104. PubMed ID: 20423165
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule.
    Gritsenko O; Baerends EJ
    J Chem Phys; 2006 Feb; 124(5):054115. PubMed ID: 16468859
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Energy decomposition analysis of covalent bonds and intermolecular interactions.
    Su P; Li H
    J Chem Phys; 2009 Jul; 131(1):014102. PubMed ID: 19586091
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.