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450 related items for PubMed ID: 17381195

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  • 2. Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.
    Mitin AV, van Wüllen C.
    J Chem Phys; 2006 Feb 14; 124(6):64305. PubMed ID: 16483205
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  • 3. Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approach.
    Van Wüllen C.
    J Comput Chem; 2002 Jun 14; 23(8):779-85. PubMed ID: 12012354
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  • 4. Closed-shell coupled-cluster theory with spin-orbit coupling.
    Wang F, Gauss J, van Wüllen C.
    J Chem Phys; 2008 Aug 14; 129(6):064113. PubMed ID: 18715057
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  • 5. Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation.
    Peng D, Zou W, Liu W.
    J Chem Phys; 2005 Oct 08; 123(14):144101. PubMed ID: 16238368
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  • 6. 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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  • 10. The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry.
    Wang F, Ziegler T, van Lenthe E, van Gisbergen S, Baerends EJ.
    J Chem Phys; 2005 May 22; 122(20):204103. PubMed ID: 15945709
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  • 18. PtF6(2-) dianion and its detachment spectrum: a fully relativistic study.
    Pernpointner M, Cederbaum LS.
    J Chem Phys; 2007 Apr 14; 126(14):144310. PubMed ID: 17444715
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  • 19. Analytic second derivatives for the spin-free exact two-component theory.
    Cheng L, Gauss J.
    J Chem Phys; 2011 Dec 28; 135(24):244104. PubMed ID: 22225141
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