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 *

331 related articles for article (PubMed ID: 16396530)

  • 1. Relativistic two-component calculations of electronic g-tensors that include spin polarization.
    Malkin I; Malkina OL; Malkin VG; Kaupp M
    J Chem Phys; 2005 Dec; 123(24):244103. PubMed ID: 16396530
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects.
    Peralta JE; Scuseria GE
    J Chem Phys; 2004 Apr; 120(13):5875-81. PubMed ID: 15267469
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach.
    Reviakine R; Arbuznikov AV; Tremblay JC; Remenyi C; Malkina OL; Malkin VG; Kaupp M
    J Chem Phys; 2006 Aug; 125(5):054110. PubMed ID: 16942206
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.
    Melo JI; Ruiz de Azúa MC; Peralta JE; Scuseria GE
    J Chem Phys; 2005 Nov; 123(20):204112. PubMed ID: 16351245
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor.
    Komorovský S; Repiský M; Malkina OL; Malkin VG; Malkin I; Kaupp M
    J Chem Phys; 2006 Feb; 124(8):084108. PubMed ID: 16512709
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems.
    Fritscher J; Hrobarik P; Kaupp M
    J Phys Chem B; 2007 May; 111(17):4616-29. PubMed ID: 17408258
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approach.
    Van Wüllen C
    J Comput Chem; 2002 Jun; 23(8):779-85. PubMed ID: 12012354
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.
    Kaupp M; Reviakine R; Malkina OL; Arbuznikov A; Schimmelpfennig B; Malkin VG
    J Comput Chem; 2002 Jun; 23(8):794-803. PubMed ID: 12012356
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
    Arbuznikov AV; Vaara J; Kaupp M
    J Chem Phys; 2004 Feb; 120(5):2127-39. PubMed ID: 15268351
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation.
    Komorovský S; Repiský M; Malkina OL; Malkin VG; Malkin Ondík I; Kaupp M
    J Chem Phys; 2008 Mar; 128(10):104101. PubMed ID: 18345871
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A direct relativistic four-component multiconfiguration self-consistent-field method for molecules.
    Thyssen J; Fleig T; Jensen HJ
    J Chem Phys; 2008 Jul; 129(3):034109. PubMed ID: 18647018
    [TBL] [Abstract][Full Text] [Related]  

  • 12. High-resolution electron spin resonance spectroscopy of XeF* in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom.
    Misochko EY; Akimov AV; Goldschleger IU; Tyurin DA; Laikov DN
    J Chem Phys; 2005 Jan; 122(3):34503. PubMed ID: 15740205
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects.
    Rinkevicius Z; de Almeida KJ; Oprea CI; Vahtras O; Ågren H; Ruud K
    J Chem Theory Comput; 2008 Nov; 4(11):1810-28. PubMed ID: 26620325
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure.
    Malkin E; Repiský M; Komorovský S; Mach P; Malkina OL; Malkin VG
    J Chem Phys; 2011 Jan; 134(4):044111. PubMed ID: 21280691
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.
    Neese F
    J Chem Phys; 2007 Oct; 127(16):164112. PubMed ID: 17979324
    [TBL] [Abstract][Full Text] [Related]  

  • 16. An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation.
    Ilias M; Saue T
    J Chem Phys; 2007 Feb; 126(6):064102. PubMed ID: 17313208
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules.
    Pennanen TO; Vaara J
    J Chem Phys; 2005 Nov; 123(17):174102. PubMed ID: 16375512
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations.
    Neese F; Wolf A; Fleig T; Reiher M; Hess BA
    J Chem Phys; 2005 May; 122(20):204107. PubMed ID: 15945713
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model.
    Malkin E; Malkin I; Malkina OL; Malkin VG; Kaupp M
    Phys Chem Chem Phys; 2006 Sep; 8(35):4079-85. PubMed ID: 17028696
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations.
    van Wüllen C; Michauk C
    J Chem Phys; 2005 Nov; 123(20):204113. PubMed ID: 16351246
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 17.