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 *

296 related articles for article (PubMed ID: 22938218)

  • 1. 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]  

  • 2. 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]  

  • 3. 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]  

  • 4. QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: a GIAO approach.
    Akinaga Y; Jung J; Ten-no S
    Phys Chem Chem Phys; 2011 Aug; 13(32):14490-9. PubMed ID: 21761071
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.
    Tew DP; Helmich B; Hättig C
    J Chem Phys; 2011 Aug; 135(7):074107. PubMed ID: 21861556
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets.
    Maschio L; Usvyat D; Schütz M; Civalleri B
    J Chem Phys; 2010 Apr; 132(13):134706. PubMed ID: 20387953
    [TBL] [Abstract][Full Text] [Related]  

  • 10. An efficient local coupled cluster method for accurate thermochemistry of large systems.
    Werner HJ; Schütz M
    J Chem Phys; 2011 Oct; 135(14):144116. PubMed ID: 22010707
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations.
    Schütz M; Werner HJ; Lindh R; Manby FR
    J Chem Phys; 2004 Jul; 121(2):737-50. PubMed ID: 15260600
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory.
    Klopper W
    J Chem Phys; 2004 Jun; 120(23):10890-5. PubMed ID: 15268119
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.
    Hanni M; Lantto P; Ilias M; Jensen HJ; Vaara J
    J Chem Phys; 2007 Oct; 127(16):164313. PubMed ID: 17979344
    [TBL] [Abstract][Full Text] [Related]  

  • 15. NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals.
    Burger S; Lipparini F; Gauss J; Stopkowicz S
    J Chem Phys; 2021 Aug; 155(7):074105. PubMed ID: 34418917
    [TBL] [Abstract][Full Text] [Related]  

  • 16. An efficient atomic orbital based second-order Møller-Plesset gradient program.
    Saebø S; Baker J; Wolinski K; Pulay P
    J Chem Phys; 2004 Jun; 120(24):11423-31. PubMed ID: 15268176
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Calculation of spin-current densities using gauge-including atomic orbitals.
    Taubert S; Sundholm D; Jusélius J
    J Chem Phys; 2011 Feb; 134(5):054123. PubMed ID: 21303108
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Tensor factorizations of local second-order Møller-Plesset theory.
    Yang J; Kurashige Y; Manby FR; Chan GK
    J Chem Phys; 2011 Jan; 134(4):044123. PubMed ID: 21280703
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method.
    Nakao Y; Hirao K
    J Chem Phys; 2004 Apr; 120(14):6375-80. PubMed ID: 15267526
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.