Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

Shape string is structural sequence and is an extremely important structure representation of protein backbone conformations. Nuclear magnetic resonance chemical shifts give a strong correlation with the local protein structure, and are exploited to predict protein structures in conjunction with computational approaches. Here we demonstrate a novel approach, NMRDSP, which can accurately predict...

In this tutorial review, we discuss the utilization of chemical shift information as well as ab initio calculations of nuclear shieldings for protein structure determination. Both the empirical and computational aspects of the chemical shift are reviewed and the role of molecular dynamics and the accuracy of different computational methods are discussed. It is anticipated that incorporating the...

31 P NMR nuclear spin singlet order is reported for the first time. Experiments and molecular dynamics simulations indicate that relaxes primarily via chemical shift anisotropy at high magnetic field strengths.

Nuclear magnetic resonance (NMR) can reveal the chemical constituents of a complex mixture without resorting to chemical modification, separation, or other perturbation. Recently, we and others have developed magnetic resonance agents that report on the presence of dilute analytes by proportionately altering the response of a more abundant or easily detected species, a form of amplification. On...

The phosphorus chemical shift tensors of two dithiadiphosphetane disulfides, 2,4-bis(4-methoxyphenyl)-1,3-dithia-2,4-diphosphetane-2,4-di sulfide (1) and 2,4-bis(methylthio)-1,3-dithia-2,4-diphosphetane-2,4-disu lfi de (2), have been characterized by solid-state 31P nuclear magnetic resonance (NMR) measurements. The weak homonuclear dipolar interaction between the two 31P nuclei in each of thes...

Z. Naturforsch. 40 a, 126-130 (1985); received November 23, 1984 Dedicated to Professor Dr. Alarich Weiss on the occasion of his 60th birthday The angular dependence of the chemical shift of the Si nuclear magnetic resonance has been measured in a synthetic single crystal of Mg2Si04 (space group Pbnm, Z = 4). The measurements were performed at room temperature at a frequency of 39.758 MHz using...