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 *

197 related articles for article (PubMed ID: 30646705)

  • 1. Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level.
    Glasbrenner M; Vogler S; Ochsenfeld C
    J Chem Phys; 2019 Jan; 150(2):024104. PubMed ID: 30646705
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Gauge-origin dependence in electronic g-tensor calculations.
    Glasbrenner M; Vogler S; Ochsenfeld C
    J Chem Phys; 2018 Jun; 148(21):214101. PubMed ID: 29884060
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Calculation of electronic g-tensors using coupled cluster theory.
    Gauss J; Kállay M; Neese F
    J Phys Chem A; 2009 Oct; 113(43):11541-9. PubMed ID: 19848425
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller-Plesset Perturbation Theory.
    Vogler S; Savasci G; Ludwig M; Ochsenfeld C
    J Chem Theory Comput; 2018 Jun; 14(6):3014-3024. PubMed ID: 29762028
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects.
    Rinkevicius Z; de Almeida KJ; Oprea CI; Vahtras O; Ågren H; Ruud K
    J Chem Theory Comput; 2008 Nov; 4(11):1810-28. PubMed ID: 26620325
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level.
    Gauss J; Ruud K; Kállay M
    J Chem Phys; 2007 Aug; 127(7):074101. PubMed ID: 17718600
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory.
    Maurer M; Ochsenfeld C
    J Chem Phys; 2013 May; 138(17):174104. PubMed ID: 23656111
    [TBL] [Abstract][Full Text] [Related]  

  • 8. SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.
    Guo Y; Sivalingam K; Valeev EF; Neese F
    J Chem Phys; 2016 Mar; 144(9):094111. PubMed ID: 26957161
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.
    Kussmann J; Ochsenfeld C
    J Chem Phys; 2007 Aug; 127(5):054103. PubMed ID: 17688330
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.
    Zuniga-Gutierrez B; Camacho-Gonzalez M; Bendana-Castillo A; Simon-Bastida P; Calaminici P; Köster AM
    J Chem Phys; 2015 Sep; 143(10):104103. PubMed ID: 26374014
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.
    Van Yperen-De Deyne A; Pauwels E; Van Speybroeck V; Waroquier M
    Phys Chem Chem Phys; 2012 Aug; 14(30):10690-704. PubMed ID: 22739473
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
    Beer M; Kussmann J; Ochsenfeld C
    J Chem Phys; 2011 Feb; 134(7):074102. PubMed ID: 21341823
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory.
    Krykunov M; Autschbach J
    J Chem Phys; 2006 Jul; 125(3):34102. PubMed ID: 16863339
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals.
    Tran VA; Neese F
    J Chem Phys; 2020 Aug; 153(5):054105. PubMed ID: 32770923
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Gauge invariance of the spin-other-orbit contribution to the g-tensors of electron paramagnetic resonance.
    Patchkovskii S; Strong RT; Pickard CJ; Un S
    J Chem Phys; 2005 Jun; 122(21):214101. PubMed ID: 15974722
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules.
    Pennanen TO; Vaara J
    J Chem Phys; 2005 Nov; 123(17):174102. PubMed ID: 16375512
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals.
    Pinski P; Riplinger C; Valeev EF; Neese F
    J Chem Phys; 2015 Jul; 143(3):034108. PubMed ID: 26203015
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Efficient calculation of the rotational g tensor from auxiliary density functional theory.
    Zuniga-Gutierrez B; Camacho-Gonzalez M; Simon-Bastida P; Bendana-Castillo A; Calaminici P; Köster AM
    J Phys Chem A; 2015 Mar; 119(9):1469-77. PubMed ID: 24968112
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.