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 *

216 related articles for article (PubMed ID: 16512701)

  • 1. Orbital-corrected orbital-free density functional theory.
    Zhou B; Wang YA
    J Chem Phys; 2006 Feb; 124(8):081107. PubMed ID: 16512701
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Improving the orbital-free density functional theory description of covalent materials.
    Zhou B; Ligneres VL; Carter EA
    J Chem Phys; 2005 Jan; 122(4):44103. PubMed ID: 15740231
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Transferable local pseudopotentials for magnesium, aluminum and silicon.
    Huang C; Carter EA
    Phys Chem Chem Phys; 2008 Dec; 10(47):7109-20. PubMed ID: 19039345
    [TBL] [Abstract][Full Text] [Related]  

  • 4. First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals.
    Zhou B; Carter EA
    J Chem Phys; 2005 May; 122(18):184108. PubMed ID: 15918695
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
    Coriani S; Høst S; Jansík B; Thøgersen L; Olsen J; Jørgensen P; Reine S; Pawłowski F; Helgaker T; Sałek P
    J Chem Phys; 2007 Apr; 126(15):154108. PubMed ID: 17461615
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems.
    Hodak M; Lu W; Bernholc J
    J Chem Phys; 2008 Jan; 128(1):014101. PubMed ID: 18190179
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Accelerating the convergence of the total energy evaluation in density functional theory calculations.
    Zhou B; Wang YA
    J Chem Phys; 2008 Feb; 128(8):084101. PubMed ID: 18315027
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Total energy evaluation in the Strutinsky shell correction method.
    Zhou B; Wang YA
    J Chem Phys; 2007 Aug; 127(6):064101. PubMed ID: 17705582
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
    Sinnecker S; Neese F
    J Phys Chem A; 2006 Nov; 110(44):12267-75. PubMed ID: 17078624
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Linear-scaling implementation of molecular electronic self-consistent field theory.
    Sałek P; Høst S; Thøgersen L; Jørgensen P; Manninen P; Olsen J; Jansík B; Reine S; Pawłowski F; Tellgren E; Helgaker T; Coriani S
    J Chem Phys; 2007 Mar; 126(11):114110. PubMed ID: 17381199
    [TBL] [Abstract][Full Text] [Related]  

  • 12. A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.
    Kussmann J; Ochsenfeld C
    J Chem Phys; 2007 Nov; 127(20):204103. PubMed ID: 18052415
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies.
    Tu G; Carravetta V; Vahtras O; Agren H
    J Chem Phys; 2007 Nov; 127(17):174110. PubMed ID: 17994810
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme.
    Seifert G
    J Phys Chem A; 2007 Jul; 111(26):5609-13. PubMed ID: 17439198
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems.
    Watson MA; Sałek P; Macak P; Helgaker T
    J Chem Phys; 2004 Aug; 121(7):2915-31. PubMed ID: 15291602
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functional perturbational orbital theory of spin polarization in electronic systems. I. Formalism.
    Seo DK
    J Chem Phys; 2006 Oct; 125(15):154105. PubMed ID: 17059237
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme.
    Friesner RA; Knoll EH; Cao Y
    J Chem Phys; 2006 Sep; 125(12):124107. PubMed ID: 17014166
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.
    Kussmann J; Ochsenfeld C
    J Chem Phys; 2007 Aug; 127(5):054103. PubMed ID: 17688330
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 11.