First principles study of coenzyme [B.sub.12.] crystal packing forces effect on axial bond lengths
Article Abstract:
Periodic density functional theory (DFT) is applied to study the structure of coenzyme [B.sub.12] (AdoCbl) so as to understand the effect of the corrin side chains and the crystalline environment on the properties of axial bonds. It is determined that the actual length of the Co-[Na.sub.ax] bond is affected substantially by crystal packing forces.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Computational investigation on the desensitizing mechanism of graphite in explosives versus mechanical stimuli: Compression and Glide
Article Abstract:
Desensitizing mechanism of graphite in explosives versus mechanical stimuli is investigated. Results of molecular dynamics show that the slide can readily occur between neighbor layers, but the distance between them can hardly change.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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