Concepedia

Clarifying the effect of chemical structure on high-temperature resistance of polyimides based on DFT and ReaxFF based molecular dynamic simulation

Chuanzhi Pu, Daolei Lin, Hongjie Xu, Fangzhou Liu, Hong Gao, Guofeng Tian, Shengli Qi, Dezhen Wu

Polymer · 2022 · 25 citations · 36 references

DOI

Concepts

References

36

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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Charge, bond order and valence in the AB initio SCF theory

I. Mayer · Chemical Physics Letters · 1983 · 2.2K citations

, , +14

The Mayer bond order as a tool in inorganic chemistry†

Adam J. Bridgeman, Germán Cavigliasso, Luke Ireland et al. · Journal of the Chemical Society Dalton Transactions · 2001 · 606 citations

, , +16

Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite

Dongshuai Hou, Jiao Yu, Pan Wang · Composites Part B Engineering · 2019 · 351 citations

, , +16

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

Mo Zheng, Ze Wang, Xiaoxia Li et al. · Fuel · 2016 · 305 citations · Full text

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