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 *

484 related articles for article (PubMed ID: 22223667)

  • 1. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules.
    Rudberg E
    J Phys Condens Matter; 2012 Feb; 24(7):072202. PubMed ID: 22223667
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G; Musgrave CB
    J Phys Chem A; 2007 Mar; 111(8):1554-61. PubMed ID: 17279730
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Frozen density embedding with hybrid functionals.
    Laricchia S; Fabiano E; Della Sala F
    J Chem Phys; 2010 Oct; 133(16):164111. PubMed ID: 21033779
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Molecular dynamics simulation of liquid water: hybrid density functionals.
    Todorova T; Seitsonen AP; Hutter J; Kuo IF; Mundy CJ
    J Phys Chem B; 2006 Mar; 110(8):3685-91. PubMed ID: 16494424
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Bringing about matrix sparsity in linear-scaling electronic structure calculations.
    Rubensson EH; Rudberg E
    J Comput Chem; 2011 May; 32(7):1411-23. PubMed ID: 21284001
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Connection between Hybrid Functionals and Importance of the Local Density Approximation.
    Mosquera MA; Borca CH; Ratner MA; Schatz GC
    J Phys Chem A; 2016 Mar; 120(9):1605-12. PubMed ID: 26901359
    [TBL] [Abstract][Full Text] [Related]  

  • 10. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.
    Sonk JA; Schlegel HB
    J Phys Chem A; 2011 Oct; 115(42):11832-40. PubMed ID: 21923137
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Structure, bonding, and relative stability of the ground and low-lying electronic states of CuO2. The role of exact exchange.
    Güell M; Luis JM; Rodríguez-Santiago L; Sodupe M; Solà M
    J Phys Chem A; 2009 Feb; 113(7):1308-17. PubMed ID: 19146445
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
    Lever G; Cole DJ; Hine ND; Haynes PD; Payne MC
    J Phys Condens Matter; 2013 Apr; 25(15):152101. PubMed ID: 23470878
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).
    Sinnecker S; Rajendran A; Klamt A; Diedenhofen M; Neese F
    J Phys Chem A; 2006 Feb; 110(6):2235-45. PubMed ID: 16466261
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
    Kornobis K; Kumar N; Lodowski P; Jaworska M; Piecuch P; Lutz JJ; Wong BM; Kozlowski PM
    J Comput Chem; 2013 May; 34(12):987-1004. PubMed ID: 23335227
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.
    Paier J; Hirschl R; Marsman M; Kresse G
    J Chem Phys; 2005 Jun; 122(23):234102. PubMed ID: 16008425
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT.
    Félix M; Voityuk AA
    J Phys Chem A; 2008 Sep; 112(38):9043-9. PubMed ID: 18754606
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory.
    Nemykin VN; Hadt RG
    Inorg Chem; 2006 Oct; 45(20):8297-307. PubMed ID: 16999430
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 25.