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 *

265 related articles for article (PubMed ID: 26615697)

  • 1. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.
    Skachkov D; Krykunov M; Kadantsev E; Ziegler T
    J Chem Theory Comput; 2010 May; 6(5):1650-9. PubMed ID: 26615697
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.
    Kadantsev ES; Ziegler T
    J Phys Chem A; 2008 May; 112(19):4521-6. PubMed ID: 18412322
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Implementation of a DFT-based method for the calculation of the Zeeman g-tensor in periodic systems with the use of numerical and Slater-type atomic orbitals.
    Kadantsev ES; Ziegler T
    J Phys Chem A; 2009 Feb; 113(7):1327-34. PubMed ID: 19173640
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.
    Olejniczak M; Bast R; Saue T; Pecul M
    J Chem Phys; 2012 Jan; 136(1):014108. PubMed ID: 22239770
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems.
    Komorovsky S; Repisky M; Ruud K; Malkina OL; Malkin VG
    J Phys Chem A; 2013 Dec; 117(51):14209-19. PubMed ID: 24283465
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.
    Cheng L; Xiao Y; Liu W
    J Chem Phys; 2009 Dec; 131(24):244113. PubMed ID: 20059060
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals.
    Komorovský S; Repiský M; Malkina OL; Malkin VG
    J Chem Phys; 2010 Apr; 132(15):154101. PubMed ID: 20423162
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals.
    Loibl S; Schütz M
    J Chem Phys; 2014 Jul; 141(2):024108. PubMed ID: 25028000
    [TBL] [Abstract][Full Text] [Related]  

  • 9. NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals.
    Loibl S; Schütz M
    J Chem Phys; 2012 Aug; 137(8):084107. PubMed ID: 22938218
    [TBL] [Abstract][Full Text] [Related]  

  • 10. NMR shielding tensors from auxiliary density functional theory.
    Zuniga-Gutierrez B; Geudtner G; Köster AM
    J Chem Phys; 2011 Mar; 134(12):124108. PubMed ID: 21456646
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory.
    Ligabue A; Sauer SP; Lazzeretti P
    J Chem Phys; 2007 Apr; 126(15):154111. PubMed ID: 17461618
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Implementation of a hybrid DFT method for calculating NMR shieldings using Slater-type orbitals with spin-orbital coupling included. Applications to 187Os, 195Pt, and 13C in heavy-metal complexes.
    Krykunov M; Ziegler T; van Lenthe E
    J Phys Chem A; 2009 Oct; 113(43):11495-500. PubMed ID: 19731903
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Non-perturbative calculation of molecular magnetic properties within current-density functional theory.
    Tellgren EI; Teale AM; Furness JW; Lange KK; Ekström U; Helgaker T
    J Chem Phys; 2014 Jan; 140(3):034101. PubMed ID: 25669357
    [TBL] [Abstract][Full Text] [Related]  

  • 14. First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids.
    Kadantsev ES; Ziegler T
    Magn Reson Chem; 2010 Dec; 48 Suppl 1():S2-10. PubMed ID: 20821407
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model.
    Hamaya S; Maeda H; Funaki M; Fukui H
    J Chem Phys; 2008 Dec; 129(22):224103. PubMed ID: 19071903
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory.
    Ilias M; Saue T; Enevoldsen T; Jensen HJ
    J Chem Phys; 2009 Sep; 131(12):124119. PubMed ID: 19791864
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals.
    Stoychev GL; Auer AA; Izsák R; Neese F
    J Chem Theory Comput; 2018 Feb; 14(2):619-637. PubMed ID: 29301077
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
    Teale AM; Lutnæs OB; Helgaker T; Tozer DJ; Gauss J
    J Chem Phys; 2013 Jan; 138(2):024111. PubMed ID: 23320672
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of current densities using gauge-including atomic orbitals.
    Jusélius J; Sundholm D; Gauss J
    J Chem Phys; 2004 Sep; 121(9):3952-63. PubMed ID: 15332941
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets.
    Gusso M
    J Chem Phys; 2008 Jan; 128(4):044102. PubMed ID: 18247925
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.