Concepedia

Crystalline and pseudo-crystalline phases of polyacrylonitrile from molecular dynamics: Implications for carbon fiber precursors

Tongtong Shen, Chunyu Li, Benjamin P Haley, Saaketh Desai, Alejandro Strachan

Polymer · 2018 · 29 citations · 45 references

DOI

Concepts

References

45

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

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DREIDING: a generic force field for molecular simulations

Stephen L. Mayo, Barry D. Olafson, William A. Goddard · The Journal of Physical Chemistry · 1990 · 6.5K citations

, , +15

ReaxFF:  A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A · 2001 · 6.3K citations

, , +17

Nosé–Hoover chains: The canonical ensemble via continuous dynamics

Glenn Martyna, Michael L. Klein, Mark E. Tuckerman · The Journal of Chemical Physics · 1992 · 5.8K citations

, , +16

X-ray scattering factors computed from numerical Hartree–Fock wave functions

D. T. Cromer, J. B. Mann · Acta Crystallographica Section A · 1968 · 3.5K citations

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