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PUBMED FOR HANDHELDS

Journal Abstract Search


622 related items for PubMed ID: 18397064

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  • 24. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects.
    Peralta JE, Scuseria GE.
    J Chem Phys; 2004 Apr 01; 120(13):5875-81. PubMed ID: 15267469
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  • 25. Density functional studies of actinyl aquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method.
    Shamov GA, Schreckenbach G.
    J Phys Chem A; 2005 Dec 08; 109(48):10961-74. PubMed ID: 16331940
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  • 27. Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects.
    Demissie TB.
    J Chem Phys; 2017 Nov 07; 147(17):174301. PubMed ID: 29117685
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  • 28. Inside a superatom: the M7q (M=Cu, Ag, q=1+, 0, 1-) case.
    Muñoz-Castro A, Mac-Leod Carey D, Arratia-Pérez R.
    Chemphyschem; 2010 Feb 22; 11(3):646-50. PubMed ID: 20077458
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  • 30. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
    Zwijnenburg MA, Sousa C, Sokol AA, Bromley ST.
    J Chem Phys; 2008 Jul 07; 129(1):014706. PubMed ID: 18624495
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  • 31. Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation.
    Devarajan A, Gaenko A, Autschbach J.
    J Chem Phys; 2009 May 21; 130(19):194102. PubMed ID: 19466816
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  • 33. Spin-orbit vibronic coupling in 3Pi states of linear triatomic molecules.
    Mishra S, Poluyanov LV, Domcke W.
    J Chem Phys; 2007 Apr 07; 126(13):134312. PubMed ID: 17430037
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  • 34. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules.
    Pennanen TO, Vaara J.
    J Chem Phys; 2005 Nov 01; 123(17):174102. PubMed ID: 16375512
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  • 37. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects.
    Filatov M, Cremer D.
    J Chem Phys; 2004 Jun 22; 120(24):11407-22. PubMed ID: 15268175
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  • 38. (129)Xe chemical shift by the perturbational relativistic method: xenon fluorides.
    Lantto P, Vaara J.
    J Chem Phys; 2007 Aug 28; 127(8):084312. PubMed ID: 17764253
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  • 40. Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.
    van Wüllen C, Langermann N.
    J Chem Phys; 2007 Mar 21; 126(11):114106. PubMed ID: 17381195
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