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 *

200 related articles for article (PubMed ID: 21618973)

  • 1. Analysis of the singlet-triplet splitting computed by the density functional theory-broken-symmetry method: is it an exchange coupling constant?
    Onofrio N; Mouesca JM
    Inorg Chem; 2011 Jun; 50(12):5577-86. PubMed ID: 21618973
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Valence bond/broken symmetry analysis of the exchange coupling constant in copper(II) dimers. Ferromagnetic contribution exalted through combined ligand topology and (singlet) covalent-ionic mixing.
    Onofrio N; Mouesca JM
    J Phys Chem A; 2010 May; 114(20):6149-56. PubMed ID: 20443539
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.
    Seo DK
    J Chem Phys; 2007 Nov; 127(18):184103. PubMed ID: 18020626
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers.
    Ali ME; Datta SN
    J Phys Chem A; 2006 Mar; 110(8):2776-84. PubMed ID: 16494389
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Density functional theory-broken symmetry (DFT-BS) methodology applied to electronic and magnetic properties of bioinorganic prosthetic groups.
    Mouesca JM
    Methods Mol Biol; 2014; 1122():269-96. PubMed ID: 24639263
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Assignment of the 6,6'-dioxo-3,3'-biverdazyl ground state by using broken symmetry and spectroscopy oriented configuration interaction techniques.
    Mattar SM; Dokainish HM
    J Phys Chem A; 2010 Feb; 114(4):2010-21. PubMed ID: 20050593
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Structure-dependent photophysical properties of singlet and triplet metal-to-ligand charge transfer states in copper(I) bis(diimine) compounds.
    Siddique ZA; Yamamoto Y; Ohno T; Nozaki K
    Inorg Chem; 2003 Oct; 42(20):6366-78. PubMed ID: 14514312
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Symmetry breaking in spin-restricted Hartree-Fock solutions: the case of the C2 molecule and the N(2)+ and F(2)+ cations.
    Li X; Paldus J
    Phys Chem Chem Phys; 2009 Jul; 11(26):5281-9. PubMed ID: 19551195
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method.
    Kitagawa Y; Saito T; Nakanishi Y; Kataoka Y; Matsui T; Kawakami T; Okumura M; Yamaguchi K
    J Phys Chem A; 2009 Dec; 113(52):15041-6. PubMed ID: 19817370
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach.
    Coulaud E; Guihéry N; Malrieu JP; Hagebaum-Reignier D; Siri D; Ferré N
    J Chem Phys; 2012 Sep; 137(11):114106. PubMed ID: 22998248
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations.
    Coulaud E; Malrieu JP; Guihéry N; Ferré N
    J Chem Theory Comput; 2013 Aug; 9(8):3429-36. PubMed ID: 26584098
    [TBL] [Abstract][Full Text] [Related]  

  • 13. DFT studies on the magnetic exchange across the cyanide bridge.
    Atanasov M; Comba P; Daul CA
    J Phys Chem A; 2006 Dec; 110(49):13332-40. PubMed ID: 17149854
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons.
    Larsen RE; Schwartz BJ
    J Phys Chem B; 2006 May; 110(19):9681-91. PubMed ID: 16686519
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory.
    Rudra I; Wu Q; Van Voorhis T
    J Chem Phys; 2006 Jan; 124(2):024103. PubMed ID: 16422567
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Do independent-particle-model broken-symmetry solutions contain more physics than the symmetry-adapted ones? The case of homonuclear diatomics.
    Li X; Paldus J
    J Chem Phys; 2009 Feb; 130(8):084110. PubMed ID: 19256600
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations.
    Goel S; Masunov AE
    J Chem Phys; 2008 Dec; 129(21):214302. PubMed ID: 19063556
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Electronic structure of linear thiophenolate-bridged heteronuclear complexes [LFeMFeL](n)(+) (M = Cr, Co, Fe; n = 1-3): a combination of kinetic exchange interaction and electron delocalization.
    Chibotaru LF; Girerd JJ; Blondin G; Glaser T; Wieghardt K
    J Am Chem Soc; 2003 Oct; 125(41):12615-30. PubMed ID: 14531706
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.