The observed V3 torsional barriers measured by microwave spectroscopy for nine methyl groups attached alpha to peptide bond linkages in five gas-phase biomimetics have been found to differ considerably from one molecule to the next and even depend on the position of substitution, being sensitive to structural changes at the other end of the peptide bond. In the search for an explanation for the...

Loose granular structures stabilized against gravity by an effective cohesive force are investigated on a microscopic basis using contact dynamics. We study the influence of the granular Bond number on the density profiles and the generation process of packings, generated by ballistic deposition under gravity. The internal compaction occurs discontinuously in small avalanches and we study their...

First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...

Metallic glasses are kinetically metastable materials. Metallic glass is defined as “A liquid, which has been cooled into a state of rigidity without crystallizing”. Properties of metallic glasses differ form non metallic glasses. Ordinary glasses are made up of silica while metallic glasses are made of alloy metals. Ordinary glasses are transparent whereas metallic glasses are opaque. In ordin...

With currently used definitions of out-of-plane angle and bond angle internal coordinates, Cartesian derivatives have singularities, at "pr2 in the former case and p in the latter. If either of these occur during molecular mechanics or dynamics simulations, the forces are not well defined. To avoid such difficulties, we provide new out-of-plane and bond angle coordinates and associated potentia...

The accelerated UV visible photocatalytic carbon-carbon double bond isomerization of Linear Alpha Olefins (LAO) with 12-Tungstophosphate Acids (12-TPA) as an efficient, environmentally-friendly and recyclable catalyst was described, which produced the corresponding Internal (LIO) in general high selectivity yields.