D. Direct Nuclear Spin-Spin Interactions in Free Molecules. Internuclear Spacings and Shapes of Molecular Vibrational Potential IS. Direct Nuclear Spin-Spin Interactions in Rigid Solids. Atomic Spacings and Bond Angles F. Nuclear Paramagnetic Resonance Line Widths in Liquids and Gases Collision Narrowing G. The Effect of Nuclear Motion on Nuclear Resonance Spectra in Crystals. Hindered Rotatio...

The discovery of disordered proteins, which constitute about one-third of the human proteome and are crucial for regulation and signaling1–3, has profoundly shaken the long-held paradigm that proteins fold into well-defined native structures whose atomic coordinates can be determined almost univocally. This finding has been followed by a polarization of the terms ‘order’ and ‘disorder’, which, ...

We present an algorithm and program called Pattern Picker that performs editing of raw peak lists derived from multidimensional NMR experiments with characteristic peak patterns. Pattern Picker detects groups of correlated peaks within peak lists from reduced dimensionality triple resonance (RD-TR) NMR spectra, with high fidelity and high yield. With typical quality RD-TR NMR data sets, Pattern...

To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B16N16 was optimized with hybrid density functional theory (B3LYP) using the EPR-II basis set, then Cu, Cu+, Cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...