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Journal Abstract Search

495 related items for PubMed ID: 20151735

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  • 3. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants.
    Harding ME, Lenhart M, Auer AA, Gauss J.
    J Chem Phys; 2008 Jun 28; 128(24):244111. PubMed ID: 18601321
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  • 4. 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 15; 122(11):114315. PubMed ID: 15839724
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  • 6. 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 22; 111(46):11922-9. PubMed ID: 17963367
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  • 8. 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 21; 127(23):234314. PubMed ID: 18154389
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  • 9. Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit.
    Sun M, Zhang IY, Wu A, Xu X.
    J Chem Phys; 2013 Mar 28; 138(12):124113. PubMed ID: 23556715
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  • 10. 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 21; 126(15):154111. PubMed ID: 17461618
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  • 12. Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex.
    Czakó G, Braams BJ, Bowman JM.
    J Phys Chem A; 2008 Aug 14; 112(32):7466-72. PubMed ID: 18651724
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  • 13. Calculations of nuclear quadrupole coupling in noble gas-noble metal fluorides: interplay of relativistic and electron correlation effects.
    Lantto P, Vaara J.
    J Chem Phys; 2006 Nov 07; 125(17):174315. PubMed ID: 17100447
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  • 15. 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 28; 127(16):164313. PubMed ID: 17979344
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  • 18. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
    Dabkowska I, Jurecka P, Hobza P.
    J Chem Phys; 2005 May 22; 122(20):204322. PubMed ID: 15945739
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  • 20. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
    de Jong GT, Solà M, Visscher L, Bickelhaupt FM.
    J Chem Phys; 2004 Nov 22; 121(20):9982-92. PubMed ID: 15549873
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