Topological and group theoretical analysis in dynamic NMR spectroscopy

Ends—group Theoretical and Topological Aspects

This is a survey of topological, group theoretical and some graph theoretical aspects of ends. After discussing the notion of ends in topology, we consider ends of graphs and show that the metric end topology of connected graphs is metrizable. The “1–2–Cantor theorem” is proved for graphs whose ends are all limit ends, that is, ends which are accumulation points of an orbit of the group of auto...

NMR-Spectroscopy in Drug Analysis Quantitative NMR Spectroscopy

Theoretical and computational advances in biomolecular NMR spectroscopy.

Recent developments in experimental and computational aspects of NMR spectroscopy have had a significant impact on the accuracy and speed of macromolecular structure determination in solution, particularly with regard to systems of high complexity (such as protein complexes). These include experiments designed to provide long-range orientational and translational restraints, improvements in int...

Theoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

Theoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...