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Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolysis reactions.
Kailiang Yin
Qing Xia
Duanjun Xu
Yajing Ye
Chenglung Chen
Published in:
Comput. Chem. Eng. (2006)
Keyphrases
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force field
active contours
active contour model
deformable models
molecular dynamics simulations