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 *

367 related articles for article (PubMed ID: 20687632)

  • 1. 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]  

  • 2. 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]  

  • 3. Is it possible to determine rigorous magnetic Hamiltonians in spin s = 1 systems from density functional theory calculations?
    Labèguerie P; Boilleau C; Bastardis R; Suaud N; Guihéry N; Malrieu JP
    J Chem Phys; 2008 Oct; 129(15):154110. PubMed ID: 19045179
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: magnetic exchange of [(NH3)5Cr(mu-OH)Cr(NH3)5]5+ and [Cl3FeOFeCl3]2-.
    Wang B; Wei H; Wang M; Chen Z
    J Chem Phys; 2005 May; 122(20):204310. PubMed ID: 15945727
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
    J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach.
    Buchachenko AA; Chałasiński G; Szcześniak MM
    J Chem Phys; 2010 Jan; 132(2):024312. PubMed ID: 20095679
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case.
    van Wüllen C
    J Chem Phys; 2009 May; 130(19):194109. PubMed ID: 19466823
    [TBL] [Abstract][Full Text] [Related]  

  • 10. High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.
    Kurashige Y; Yanai T
    J Chem Phys; 2009 Jun; 130(23):234114. PubMed ID: 19548718
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM; Coriani S; Helgaker T
    J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Direct ab initio dynamics study on the rate constants and kinetics isotope effects of CH(3)O+H-->CH(2)O+H(2) reaction.
    Li QS; Zhang Y; Zhang S
    J Chem Phys; 2004 Nov; 121(19):9474-80. PubMed ID: 15538868
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.
    Boguslawski K; Jacob CR; Reiher M
    J Chem Phys; 2013 Jan; 138(4):044111. PubMed ID: 23387572
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Broken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic coupling.
    van Wüllen C
    J Phys Chem A; 2009 Oct; 113(43):11535-40. PubMed ID: 19708660
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
    Ramírez-Solís A; Poteau R; Daudey JP
    J Chem Phys; 2006 Jan; 124(3):034307. PubMed ID: 16438583
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method.
    Chattopadhyay S; Chaudhuri RK; Freed KF
    J Phys Chem A; 2011 Apr; 115(16):3665-78. PubMed ID: 20586459
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn-Sham hybrid density functional and configuration interaction methods: a comparative study.
    Mattar SM; Durelle J
    Magn Reson Chem; 2010 Dec; 48 Suppl 1():S122-31. PubMed ID: 20625978
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 19.