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 *

188 related articles for article (PubMed ID: 22088050)

  • 1. Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.
    Zhekova HR; Seth M; Ziegler T
    J Chem Phys; 2011 Nov; 135(18):184105. PubMed ID: 22088050
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.
    Seidu I; Zhekova HR; Seth M; Ziegler T
    J Phys Chem A; 2012 Mar; 116(9):2268-77. PubMed ID: 22320859
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin-Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases.
    Zhekova H; Seth M; Ziegler T
    J Chem Theory Comput; 2011 Jun; 7(6):1858-66. PubMed ID: 26596447
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.
    Maganas D; Sottini S; Kyritsis P; Groenen EJ; Neese F
    Inorg Chem; 2011 Sep; 50(18):8741-54. PubMed ID: 21848258
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.
    Duboc C; Ganyushin D; Sivalingam K; Collomb MN; Neese F
    J Phys Chem A; 2010 Oct; 114(39):10750-8. PubMed ID: 20828179
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory.
    Bandeira NA; Guennic BL
    J Phys Chem A; 2012 Apr; 116(13):3465-73. PubMed ID: 22404104
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.
    Bell F; Zimmerman PM; Casanova D; Goldey M; Head-Gordon M
    Phys Chem Chem Phys; 2013 Jan; 15(1):358-66. PubMed ID: 23169047
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex.
    Rota JB; Calzado CJ; Train C; Robert V
    J Chem Phys; 2010 Apr; 132(15):154702. PubMed ID: 20423193
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.
    de la Lande A; Moliner V; Parisel O
    J Chem Phys; 2007 Jan; 126(3):035102. PubMed ID: 17249901
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Density functional restricted-unrestricted approach for nonlinear properties: application to electron paramagnetic resonance parameters of square planar copper complexes.
    Rinkevicius Z; de Almeida KJ; Vahtras O
    J Chem Phys; 2008 Aug; 129(6):064109. PubMed ID: 18715053
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Structure and magnetism of [M3](6/7+) metal chain complexes from density functional theory: analysis for copper and predictions for silver.
    Bénard M; Berry JF; Cotton FA; Gaudin C; López X; Murillo CA; Rohmer MM
    Inorg Chem; 2006 May; 45(10):3932-40. PubMed ID: 16676951
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II.
    Pantazis DA; Orio M; Petrenko T; Zein S; Bill E; Lubitz W; Messinger J; Neese F
    Chemistry; 2009; 15(20):5108-23. PubMed ID: 19326375
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Calculation of exchange coupling constants of transition metal complexes with DFT.
    Comba P; Hausberg S; Martin B
    J Phys Chem A; 2009 Jun; 113(24):6751-5. PubMed ID: 19469514
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn(3)(III)Mn(II)] of the oxygen evolving center in photosystem II.
    Fliegl H; Fink K; Klopper W; Anson CE; Powell AK; Clérac R
    Phys Chem Chem Phys; 2009 May; 11(20):3900-9. PubMed ID: 19440618
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems.
    Monari A; Maynau D; Malrieu JP
    J Chem Phys; 2010 Jul; 133(4):044106. PubMed ID: 20687632
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Predicting exchange coupling constants in frustrated molecular magnets using density functional theory.
    Rudra I; Wu Q; Van Voorhis T
    Inorg Chem; 2007 Dec; 46(25):10539-48. PubMed ID: 17999488
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.
    Li Z; Liu W
    J Chem Phys; 2010 Aug; 133(6):064106. PubMed ID: 20707560
    [TBL] [Abstract][Full Text] [Related]  

  • 20. DFT calculations of the EPR parameters for Cu(ii) DETA imidazole complexes.
    Ames WM; Larsen SC
    Phys Chem Chem Phys; 2009 Oct; 11(37):8266-74. PubMed ID: 19756283
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.