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 *

373 related articles for article (PubMed ID: 16784263)

  • 1. Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.
    Weber V; Tymczak CJ; Challacombe M
    J Chem Phys; 2006 Jun; 124(22):224107. PubMed ID: 16784263
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.
    Weber V; Daul C; Challacombe M
    J Chem Phys; 2006 Jun; 124(21):214105. PubMed ID: 16774396
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Gamma point.
    Tymczak CJ; Challacombe M
    J Chem Phys; 2005 Apr; 122(13):134102. PubMed ID: 15847450
    [TBL] [Abstract][Full Text] [Related]  

  • 5. One- and two-center physical space partitioning of the energy in the density functional theory.
    Salvador P; Mayer I
    J Chem Phys; 2007 Jun; 126(23):234113. PubMed ID: 17600410
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.
    Ferrero M; Civalleri B; Rérat M; Orlando R; Dovesi R
    J Chem Phys; 2009 Dec; 131(21):214704. PubMed ID: 19968357
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Analytical evaluation of Fukui functions and real-space linear response function.
    Yang W; Cohen AJ; De Proft F; Geerlings P
    J Chem Phys; 2012 Apr; 136(14):144110. PubMed ID: 22502504
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer.
    Lacivita V; Rèrat M; Orlando R; Ferrero M; Dovesi R
    J Chem Phys; 2012 Mar; 136(11):114101. PubMed ID: 22443743
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Cubic response functions in time-dependent density functional theory.
    Jansik B; Sałek P; Jonsson D; Vahtras O; Agren H
    J Chem Phys; 2005 Feb; 122(5):54107. PubMed ID: 15740310
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.
    Orlando R; Lacivita V; Bast R; Ruud K
    J Chem Phys; 2010 Jun; 132(24):244106. PubMed ID: 20590180
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Why does the B3LYP hybrid functional fail for metals?
    Paier J; Marsman M; Kresse G
    J Chem Phys; 2007 Jul; 127(2):024103. PubMed ID: 17640115
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets.
    Kudin KN; Car R; Resta R
    J Chem Phys; 2007 Jun; 126(23):234101. PubMed ID: 17600398
    [TBL] [Abstract][Full Text] [Related]  

  • 14. All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange.
    Hu C; Sugino O; Tateyama Y
    J Chem Phys; 2009 Sep; 131(11):114101. PubMed ID: 19778094
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods.
    Janetzko F; Köster AM; Salahub DR
    J Chem Phys; 2008 Jan; 128(2):024102. PubMed ID: 18205438
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Analytic energy gradients of the optimized effective potential method.
    Wu Q; Cohen AJ; Yang W
    J Chem Phys; 2005 Oct; 123(13):134111. PubMed ID: 16223279
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Describing static correlation in bond dissociation by Kohn-Sham density functional theory.
    Fuchs M; Niquet YM; Gonze X; Burke K
    J Chem Phys; 2005 Mar; 122(9):094116. PubMed ID: 15836121
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
    Pascale F; Zicovich-Wilson CM; López Gejo F; Civalleri B; Orlando R; Dovesi R
    J Comput Chem; 2004 Apr; 25(6):888-97. PubMed ID: 15011261
    [TBL] [Abstract][Full Text] [Related]  

  • 20. An experimental (120 K) and theoretical electron-density study of KMnO4 and KClO4.
    Marabello D; Bianchi R; Gervasio G; Cargnoni F
    Acta Crystallogr A; 2004 Sep; 60(Pt 5):494-501. PubMed ID: 15477690
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 19.