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An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method

A new local ab initio molecular dynamics method, namely elongation molecular dynamics (ELG-MD) is proposed for highly efficient simulations of aperiodic polymer systems. ELG-MD combines the elongation method (ELG) with the Gear predictor corrector (GPC) algorithm of molecular dynamics simulation. In...

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Detalles Bibliográficos
Autores principales:	Xie, Peng, Orimoto, Yuuichi, Aoki, Yuriko
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2013
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512804/ https://www.ncbi.nlm.nih.gov/pubmed/28809345 http://dx.doi.org/10.3390/ma6030870

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