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 *

568 related articles for article (PubMed ID: 18315039)

  • 1. Direct energy functional minimization under orthogonality constraints.
    Weber V; VandeVondele J; Hutter J; Niklasson AM
    J Chem Phys; 2008 Feb; 128(8):084113. PubMed ID: 18315039
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.
    Mori-Sánchez P; Wu Q; Yang W
    J Chem Phys; 2005 Aug; 123(6):62204. PubMed ID: 16122290
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions.
    Görling A; Hesselmann A; Jones M; Levy M
    J Chem Phys; 2008 Mar; 128(10):104104. PubMed ID: 18345874
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation.
    Chakraborty A; Hammes-Schiffer S
    J Chem Phys; 2008 Nov; 129(20):204101. PubMed ID: 19045846
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Second-order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity.
    Jiang H; Engel E
    J Chem Phys; 2005 Dec; 123(22):224102. PubMed ID: 16375465
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems.
    Izmaylov AF; Scuseria GE
    J Chem Phys; 2007 Oct; 127(14):144106. PubMed ID: 17935385
    [TBL] [Abstract][Full Text] [Related]  

  • 8. A comparison of accelerators for direct energy minimization in electronic structure calculations.
    Baarman K; VandeVondele J
    J Chem Phys; 2011 Jun; 134(24):244104. PubMed ID: 21721609
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets.
    Seijo L; Barandiarán Z
    J Chem Phys; 2004 Oct; 121(14):6698-709. PubMed ID: 15473725
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The weak orthogonality functional in explicitly correlated pair theories.
    Tew DP; Klopper W; Manby FR
    J Chem Phys; 2007 Nov; 127(17):174105. PubMed ID: 17994805
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Optimization of selected molecular orbitals in group basis sets.
    Ferenczy GG; Adams WH
    J Chem Phys; 2009 Apr; 130(13):134108. PubMed ID: 19355718
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. IV. Perturbative analysis.
    Kutzelnigg W; Mukherjee D
    J Chem Phys; 2004 Apr; 120(16):7350-68. PubMed ID: 15267645
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Partitioning scheme for density functional calculations of extended systems.
    He J; Di Paola C; Kantorovich L
    J Chem Phys; 2009 Apr; 130(14):144104. PubMed ID: 19368426
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D; Choi A; Boulatov R
    J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems.
    Izmaylov AF; Brothers EN; Scuseria GE
    J Chem Phys; 2006 Dec; 125(22):224105. PubMed ID: 17176132
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Variational, V-representable, and variable-occupation-number perturbation theories.
    Dunlap BI
    J Chem Phys; 2008 Dec; 129(24):244109. PubMed ID: 19123497
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets.
    Gusso M
    J Chem Phys; 2008 Jan; 128(4):044102. PubMed ID: 18247925
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 29.