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Corrections of Molecular Morphology and Hydrogen Bond for Improved Crystal Density Prediction

Density prediction is of great significance for molecular design of energetic materials, since detonation velocity linearly with density and detonation pressure increases with the density squared. However, the accuracy and generalization of former reported prediction models need further improvement,...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Wang, Linyuan, Zhang, Miao, Chen, Jie, Su, Liang, Zhao, Shicao, Zhang, Chaoyang, Liu, Jian, Chen, Chunyan
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2019
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6983118/
https://ncbi.nlm.nih.gov/pubmed/31906099
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25010161
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