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Molecular-dynamic modeling of mechanical properties of free defect metal nanocrystals

✍ Scribed by I.F. Golovnev; E.I. Golovneva; V.M. Fomin


Book ID
116374555
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
391 KB
Volume
37
Category
Article
ISSN
0927-0256

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A new molecular mechanics force field has been developed that takes into account the fact that, upon coordination to a transition metal ion, the redistribution of electron density leads to small but significant structural changes in the organic backbone of the ligand. Structural studies indicate tha