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 *

279 related articles for article (PubMed ID: 16268690)

  • 1. Efficient exact exchange approximations in density-functional theory.
    Hesselmann A; Manby FR
    J Chem Phys; 2005 Oct; 123(16):164116. PubMed ID: 16268690
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals.
    Baerends EJ; Gritsenko OV
    J Chem Phys; 2005 Aug; 123(6):62202. PubMed ID: 16122288
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Density-functional theory with effective potential expressed as a mapping of the external potential: applications to open-shell molecules.
    Theophilou AK; Glushkov VN
    J Chem Phys; 2006 Jan; 124(3):034105. PubMed ID: 16438565
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Direct mapping between exchange potentials of Hartree-Fock and Kohn-Sham schemes as origin of orbital proximity.
    Cinal M
    J Chem Phys; 2010 Jan; 132(1):014101. PubMed ID: 20078143
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.
    Rohrdanz MA; Martins KM; Herbert JM
    J Chem Phys; 2009 Feb; 130(5):054112. PubMed ID: 19206963
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Bounds on the overlap of the Hartree-Fock, optimized effective potential, and density functional approximations with the exact energy eigenstates.
    Thanos S; Theophilou AK
    J Chem Phys; 2006 May; 124(20):204109. PubMed ID: 16774321
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. 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]  

  • 11. A family of model Kohn-Sham potentials for exact exchange.
    Staroverov VN
    J Chem Phys; 2008 Oct; 129(13):134103. PubMed ID: 19045074
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.
    Schmitt I; Fink K; Staemmler V
    Phys Chem Chem Phys; 2009 Dec; 11(47):11196-206. PubMed ID: 20024388
    [TBL] [Abstract][Full Text] [Related]  

  • 14. An inversion technique for the calculation of embedding potentials.
    Roncero O; de Lara-Castells MP; Villarreal P; Flores F; Ortega J; Paniagua M; Aguado A
    J Chem Phys; 2008 Nov; 129(18):184104. PubMed ID: 19045383
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework.
    Auer B; Hammes-Schiffer S
    J Chem Phys; 2010 Feb; 132(8):084110. PubMed ID: 20192293
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.
    Champagne B; Bulat FA; Yang W; Bonness S; Kirtman B
    J Chem Phys; 2006 Nov; 125(19):194114. PubMed ID: 17129096
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Spin contamination for Hartree-Fock, optimized effective potential, and density functional approximations.
    Theophilou I; Thanos S; Theophilou AK
    J Chem Phys; 2007 Dec; 127(23):234103. PubMed ID: 18154371
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Virial exchange energies from model exact-exchange potentials.
    Gaiduk AP; Staroverov VN
    J Chem Phys; 2008 May; 128(20):204101. PubMed ID: 18513004
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. Density-functional theory with effective potential expressed as a direct mapping of the external potential: applications to atomization energies and ionization potentials.
    Glushkov VN; Fesenko SI
    J Chem Phys; 2006 Dec; 125(23):234111. PubMed ID: 17190551
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.