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.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

1662 related items for PubMed ID: 21806101

  • 1. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
    Yang K, Peverati R, Truhlar DG, Valero R.
    J Chem Phys; 2011 Jul 28; 135(4):044118. PubMed ID: 21806101
    [Abstract] [Full Text] [Related]

  • 2.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 3.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 4.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 5.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 6.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 7.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 8. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
    Xu X, Zhang W, Tang M, Truhlar DG.
    J Chem Theory Comput; 2015 May 12; 11(5):2036-52. PubMed ID: 26574408
    [Abstract] [Full Text] [Related]

  • 9. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.
    Ess DH, Cook TC.
    J Phys Chem A; 2012 May 24; 116(20):4922-9. PubMed ID: 22578025
    [Abstract] [Full Text] [Related]

  • 10.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 11.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 12. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
    Dahlke EE, Olson RM, Leverentz HR, Truhlar DG.
    J Phys Chem A; 2008 May 01; 112(17):3976-84. PubMed ID: 18393474
    [Abstract] [Full Text] [Related]

  • 13.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 14.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 15. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.
    Maier TM, Bahmann H, Arbuznikov AV, Kaupp M.
    J Chem Phys; 2016 Feb 21; 144(7):074106. PubMed ID: 26896975
    [Abstract] [Full Text] [Related]

  • 16.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 17. Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.
    Li SL, Truhlar DG.
    J Chem Theory Comput; 2015 Jul 14; 11(7):3123-30. PubMed ID: 26575749
    [Abstract] [Full Text] [Related]

  • 18.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 19.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 20. 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 22; 111(46):11922-9. PubMed ID: 17963367
    [Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 84.