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Jessica L. Kroger, Joel R. Fried and Adam A. Skelton Computational simulations of hydrolysis of phosphazene oligomer utilizing atom-centered density matrix propagation International Journal of Quantum Chemistry 113

Article first published online: 23 APR 2012 | DOI: 10.1002/qua.24137

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Polyphosphazenes are a unique class of polymers that have become an attractive option for biological applications which can exploit their susceptibility to hydrolytic degradation. A clear understanding of the degradation process could improve the ability of scientists to tailor polymers to various applications. This article presents the result of the computational simulation of the degradation of a dicholorophosphazene oligomer utilizing the ADMP method of ab initio molecular dynamics.

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