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 *

636 related articles for article (PubMed ID: 15740192)

  • 1. Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations.
    Neese F
    J Chem Phys; 2005 Jan; 122(3):34107. PubMed ID: 15740192
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study.
    Neese F
    J Am Chem Soc; 2006 Aug; 128(31):10213-22. PubMed ID: 16881651
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. First-principles calculations of zero-field splitting parameters.
    Ganyushin D; Neese F
    J Chem Phys; 2006 Jul; 125(2):24103. PubMed ID: 16848573
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas-Kroll level. I. Theory and applications to Pb and Bi.
    Zeng T; Fedorov DG; Klobukowski M
    J Chem Phys; 2009 Sep; 131(12):124109. PubMed ID: 19791854
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction.
    Coriani S; Helgaker T; Jørgensen P; Klopper W
    J Chem Phys; 2004 Oct; 121(14):6591-8. PubMed ID: 15473713
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.
    Van Yperen-De Deyne A; Pauwels E; Van Speybroeck V; Waroquier M
    Phys Chem Chem Phys; 2012 Aug; 14(30):10690-704. PubMed ID: 22739473
    [TBL] [Abstract][Full Text] [Related]  

  • 10. DFT analysis of g and 13C hyperfine coupling tensors for model Ni(I)(CO)(n)L(m) (n = 1-4, L = H2O, OH-) complexes epitomizing surface nickel(I) carbonyls.
    Pietrzyk P; Podolska K; Sojka Z
    J Phys Chem A; 2008 Nov; 112(47):12208-19. PubMed ID: 18986126
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Breit interaction contribution to parity violating potentials in chiral molecules containing light nuclei.
    Berger R
    J Chem Phys; 2008 Oct; 129(15):154105. PubMed ID: 19045174
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.
    Kleinschmidt M; Tatchen J; Marian CM
    J Chem Phys; 2006 Mar; 124(12):124101. PubMed ID: 16599656
    [TBL] [Abstract][Full Text] [Related]  

  • 14. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
    Zope RR; Dunlap BI
    J Chem Phys; 2006 Jan; 124(4):044107. PubMed ID: 16460149
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
    Kleinschmidt M; Tatchen J; Marian CM
    J Comput Chem; 2002 Jun; 23(8):824-33. PubMed ID: 12012359
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization.
    Chalupský J; Yanai T
    J Chem Phys; 2013 Nov; 139(20):204106. PubMed ID: 24289343
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters.
    Ganyushin D; Gilka N; Taylor PR; Marian CM; Neese F
    J Chem Phys; 2010 Apr; 132(14):144111. PubMed ID: 20405989
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
    Sinnecker S; Slep LD; Bill E; Neese F
    Inorg Chem; 2005 Apr; 44(7):2245-54. PubMed ID: 15792459
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. A density functional theory study of the zero-field splitting in high-spin nitrenes.
    Misochko EY; Korchagin DV; Bozhenko KV; Chapyshev SV; Aldoshin SM
    J Chem Phys; 2010 Aug; 133(6):064101. PubMed ID: 20707555
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 32.