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Journal Abstract Search

485 related items for PubMed ID: 17902892

  • 1. Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants.
    Autschbach J.
    J Chem Phys; 2007 Sep 28; 127(12):124106. PubMed ID: 17902892
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  • 2. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals.
    Autschbach J.
    J Chem Phys; 2008 Apr 28; 128(16):164112. PubMed ID: 18447426
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  • 4. NMR properties of platinum--thallium bonded complexes: analysis of relativistic density functional theory results.
    Le Guennic B, Matsumoto K, Autschbach J.
    Magn Reson Chem; 2004 Oct 28; 42 Spec no():S99-S116. PubMed ID: 15366046
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  • 5. Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants.
    Autschbach J.
    Chemphyschem; 2009 Sep 14; 10(13):2274-83. PubMed ID: 19670399
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  • 7. Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds.
    Chen W, Liu F, Matsumoto K, Autschbach J, Le Guennic B, Ziegler T, Maliarik M, Glaser J.
    Inorg Chem; 2006 May 29; 45(11):4526-36. PubMed ID: 16711703
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  • 8. Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques.
    Autschbach J.
    J Chem Phys; 2008 Sep 07; 129(9):094105. PubMed ID: 19044863
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  • 11. Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism.
    Tuttle T, Kraka E, Wu A, Cremer D.
    J Am Chem Soc; 2004 Apr 28; 126(16):5093-107. PubMed ID: 15099092
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  • 16. Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals.
    Provasi PF, Sauer SP.
    Phys Chem Chem Phys; 2009 May 28; 11(20):3987-95. PubMed ID: 19440628
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  • 17. Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs.
    Autschbach J, Zheng S.
    Magn Reson Chem; 2008 May 28; 46 Suppl 1():S45-55. PubMed ID: 18855339
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  • 18. One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: analysis of basic electronic effects.
    Gräfenstein J, Cremer D.
    J Chem Phys; 2004 Dec 22; 121(24):12217-32. PubMed ID: 15606240
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  • 19. Computational study and molecular orbital analysis of NMR shielding, spin-spin coupling, and electric field gradients of azido platinum complexes.
    Sutter K, Autschbach J.
    J Am Chem Soc; 2012 Aug 15; 134(32):13374-85. PubMed ID: 22794134
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