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Computational modelling of inorganic solids

โœ Scribed by Moore, Elaine Ann


Book ID
120777880
Publisher
Royal Society of Chemistry
Year
2008
Tongue
English
Weight
626 KB
Volume
104
Category
Article
ISSN
0260-1818

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So far, we have discussed the functional form of the energy terms and the parameters used to define these potentials in a molecular mechanics program. Clearly, these are primarily responsible for the accuracy of the computed structures, strain energies and molecular vibrations. However, they are not