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 *

337 related articles for article (PubMed ID: 17328597)

  • 1. On the universality of the long-/short-range separation in multiconfigurational density-functional theory.
    Fromager E; Toulouse J; Jensen HJ
    J Chem Phys; 2007 Feb; 126(7):074111. PubMed ID: 17328597
    [TBL] [Abstract][Full Text] [Related]  

  • 2. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species.
    Fromager E; Réal F; Wåhlin P; Wahlgren U; Jensen HJ
    J Chem Phys; 2009 Aug; 131(5):054107. PubMed ID: 19673551
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Combining Wave Function Methods with Density Functional Theory for Excited States.
    Ghosh S; Verma P; Cramer CJ; Gagliardi L; Truhlar DG
    Chem Rev; 2018 Aug; 118(15):7249-7292. PubMed ID: 30044618
    [TBL] [Abstract][Full Text] [Related]  

  • 4. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.
    Gerber IC; Angyán JG
    J Chem Phys; 2007 Jan; 126(4):044103. PubMed ID: 17286458
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
    Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL
    Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
    Sinnecker S; Neese F
    J Phys Chem A; 2006 Nov; 110(44):12267-75. PubMed ID: 17078624
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Multi-configuration time-dependent density-functional theory based on range separation.
    Fromager E; Knecht S; Jensen HJ
    J Chem Phys; 2013 Feb; 138(8):084101. PubMed ID: 23464134
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
    Neese F; Schwabe T; Grimme S
    J Chem Phys; 2007 Mar; 126(12):124115. PubMed ID: 17411116
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions.
    Hedegård ED; Heiden F; Knecht S; Fromager E; Jensen HJ
    J Chem Phys; 2013 Nov; 139(18):184308. PubMed ID: 24320275
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
    Song JW; Watson MA; Nakata A; Hirao K
    J Chem Phys; 2008 Nov; 129(18):184113. PubMed ID: 19045392
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Exact density functionals for two-electron systems in an external magnetic field.
    Zhu W; Trickey SB
    J Chem Phys; 2006 Sep; 125(9):094317. PubMed ID: 16965090
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Long-range corrected density functional calculations of chemical reactions: redetermination of parameter.
    Song JW; Hirosawa T; Tsuneda T; Hirao K
    J Chem Phys; 2007 Apr; 126(15):154105. PubMed ID: 17461612
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.
    Stoyanova A; Teale AM; Toulouse J; Helgaker T; Fromager E
    J Chem Phys; 2013 Oct; 139(13):134113. PubMed ID: 24116558
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals.
    Vydrov OA; Heyd J; Krukau AV; Scuseria GE
    J Chem Phys; 2006 Aug; 125(7):074106. PubMed ID: 16942321
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Fluctuation-dissipation theorem density-functional theory.
    Furche F; Van Voorhis T
    J Chem Phys; 2005 Apr; 122(16):164106. PubMed ID: 15945671
    [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. Suitability of double hybrid density functionals and their dispersion-corrected counterparts in producing the potential energy curves for CO2-Rg (Rg: He, Ne, Ar and Kr) systems.
    Seal P; Chakrabarti S
    J Phys Chem A; 2009 Feb; 113(7):1377-83. PubMed ID: 19146440
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 17.