Graph theory for automatic structural recognition in molecular dynamics simulations

2018 ◽  
Vol 149 (18) ◽  
pp. 184102 ◽  
Author(s):  
S. Bougueroua ◽  
R. Spezia ◽  
S. Pezzotti ◽  
S. Vial ◽  
F. Quessette ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graph Theory ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Structural Recognition

scholarly journals Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach

Soft Matter ◽  
2018 ◽  
Vol 14 (17) ◽  
pp. 3404-3414 ◽  
Author(s):  
Ariana Torres-Knoop ◽  
Ivan Kryven ◽  
Verena Schamboeck ◽  
Piet D. Iedema
Keyword(s):  
Molecular Dynamics ◽  
Graph Theory ◽  
Free Radical ◽  
Molecular Dynamics Simulations ◽  
Radical Polymerization ◽  
Free Radical Polymerization ◽  
Theory Approach ◽  
Dynamics Simulations ◽  
Insight Into

The combination of molecular dynamics simulations and graph theory tools provides important insight into polymerization processes.

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