We present an analysis of the spin-rotation and absolute shielding constants of XF6 molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin-rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuc...

A new method for relativistically corrected nuclear magnetic resonance ~NMR! chemical shifts is developed by combining the individual gauge for the localized orbital approach for density functional theory with the normalized elimination of a small component using an effective potential. The new method is used for the calculation of the NMR chemical shifts of Mo and W in various molybdenum and t...

A method to approximate ab initio shielding constants is presented, in which the ab initio density matrix is replaced in the gauge invariant atomic orbital formalism with the density matrix resulting from an effective fragment potential calculation. The resulting first-order density matrix is then iterated to self-consistency. The method is compared with fully ab initio gauge invariant atomic o...

We report a multinuclear solid-state ( (23)Na, (39)K, (87)Rb, (133)Cs) NMR study of tetraphenylborate salts, M[BPh 4] (M = Na, K, Rb, Cs). These compounds are isostructural in the solid state with the alkali metal ion surrounded by four phenyl groups resulting in strong cation-pi interactions. From analyses of solid-state NMR spectra obtained under stationary and magic-angle spinning (MAS) cond...

Attachment of poly(ethylene glycol) (PEG) to polymeric nanostructures is a general strategy for sterically shielding and imparting water solubility to hydrophobic payloads. In this report, we describe direct graft-through polymerization of branched, multifunctional macromonomers that possess a PEG domain and a hydrophobic nitroxide domain. Electron paramagnetic resonance (EPR) spectroscopy was ...

Several studies have demonstrated detrimental effects of cellular phone radiation on in-vitro biological systems. This article introduces a novel in-vitro method for demonstrating conformational changes in human DNA induced by a 5 minute exposure to cellular phone radiation emitted by an actual contemporary cellular phone. Dynamic changes in DNA conformation was determined in real-time by measu...

(41)Ca is produced mainly by absorption of low-energy neutrons on stable (40)Ca. We used accelerator mass spectrometry (AMS) to measure (41)Ca in enamel of 16 teeth from 13 atomic bomb survivors who were exposed to the bomb within 1.2 km from the hypocenter in Hiroshima. In our accompanying paper (Wallner et al., Radiat. Res. 174, 000-000, 2010), we reported that the background-corrected (41)Ca...

The performance of different DFT ~UDFT-IGLO, UDFT-GIAO, SOS-DFPT-IGLO! and hybrid-DFT approaches, as well as of HF-GIAO and MP2-GIAO methods has been compared for the calculation of O chemical shielding in the series of tetrahedral d oxo complexes MO4~M5Fe,Ru,Os!, MO4 ~M5Mn,Tc,Re!, and MO4 ~M5Cr,Mo,W!. While HF-GIAO and MP2-GIAO fail for systems with low-lying excited states ~e.g., MnO4 , CrO4 ...

K. T. Faber Department of Materials Science and Engineering, Northwestern University Evanston, IL 60208 There is experimental evidence that stress-induced microcracking near a macrocrack tip enhances thefraclUre toughness of brittle materials. In considering the interaction of the macrocrack with multiple microcracks using a discrete model, it is essential to use approximation methods in order ...