BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

208 related articles for article (PubMed ID: 12763561)

  • 1. Hartree-Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components.
    Kupka T; Ruscic B; Botto RE
    Solid State Nucl Magn Reson; 2003 May; 23(3):145-67. PubMed ID: 12763561
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: mixed basis set and ONIOM methods combined with a complete basis set extrapolation.
    Moon S; Case DA
    J Comput Chem; 2006 May; 27(7):825-36. PubMed ID: 16541428
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Modeling the (13)C chemical-shift tensor in organic single crystals by quantum mechanical methods: finite basis set effects.
    Sefzik TH; Fidler JM; Iuliucci RJ; Facelli JC
    Magn Reson Chem; 2006 Mar; 44(3):390-400. PubMed ID: 16477672
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Experimental and computational characterization of the 17O quadrupole coupling and magnetic shielding tensors for p-nitrobenzaldehyde and formaldehyde.
    Wu G; Mason P; Mo X; Terskikh V
    J Phys Chem A; 2008 Feb; 112(5):1024-32. PubMed ID: 18193848
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 6. NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies.
    Platts JA; Gkionis K
    Phys Chem Chem Phys; 2009 Nov; 11(44):10331-9. PubMed ID: 19890517
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit.
    Kupka T
    Magn Reson Chem; 2009 Mar; 47(3):210-21. PubMed ID: 19086009
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Polarization-consistent versus correlation-consistent basis sets in predicting molecular and spectroscopic properties.
    Kupka T; Lim C
    J Phys Chem A; 2007 Mar; 111(10):1927-32. PubMed ID: 17309238
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.
    Straka M; Lantto P; Räsänen M; Vaara J
    J Chem Phys; 2007 Dec; 127(23):234314. PubMed ID: 18154389
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Modeling NMR chemical shift: A survey of density functional theory approaches for calculating tensor properties.
    Sefzik TH; Turco D; Iuliucci RJ; Facelli JC
    J Phys Chem A; 2005 Feb; 109(6):1180-7. PubMed ID: 16833428
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Solid-state 25Mg QCPMG NMR of bis(cyclopentadienyl)magnesium.
    Hung I; Schurko RW
    Solid State Nucl Magn Reson; 2003; 24(2-3):78-93. PubMed ID: 12943906
    [TBL] [Abstract][Full Text] [Related]  

  • 12. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T; Sauer SP
    Magn Reson Chem; 2011 May; 49(5):231-6. PubMed ID: 21387405
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.
    Tsuzuki S; Honda K; Uchimaru T; Mikami M
    J Chem Phys; 2006 Mar; 124(11):114304. PubMed ID: 16555885
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Extrapolating to the one-electron basis-set limit in electronic structure calculations.
    Varandas AJ
    J Chem Phys; 2007 Jun; 126(24):244105. PubMed ID: 17614535
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.
    Ferrero M; Civalleri B; Rérat M; Orlando R; Dovesi R
    J Chem Phys; 2009 Dec; 131(21):214704. PubMed ID: 19968357
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Hartree-Fock complete basis set limit properties for transition metal diatomics.
    Williams TG; DeYonker NJ; Wilson AK
    J Chem Phys; 2008 Jan; 128(4):044101. PubMed ID: 18247924
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets.
    Wang NX; Wilson AK
    J Chem Phys; 2004 Oct; 121(16):7632-46. PubMed ID: 15485223
    [TBL] [Abstract][Full Text] [Related]  

  • 18. NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach.
    Ruiz de Azúa M; Giribet CG; Melo JI
    J Chem Phys; 2011 Jan; 134(3):034123. PubMed ID: 21261346
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
    Kupka T; Stachów M; Kaminsky J; Sauer SP
    Magn Reson Chem; 2013 Aug; 51(8):482-9. PubMed ID: 23749459
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A definitive example of aluminum-27 chemical shielding anisotropy.
    Schurko RW; Wasylishen RE; Phillips AD
    J Magn Reson; 1998 Aug; 133(2):388-94. PubMed ID: 9716485
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.