Finite temperature string by <i>K</i>-means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between ß-CL-20 and Îµ-CL-20.

Ren, Fu-de; Liu, Ying-Zhe; Ding, Ke-Wei; Chang, Ling-Ling; Cao, Duan-Lin; Liu, Shubin

Finite temperature string by K-means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between ß-CL-20 and Îµ-CL-20.

Ren, Fu-de; Liu, Ying-Zhe; Ding, Ke-Wei; Chang, Ling-Ling; Cao, Duan-Lin; Liu, Shubin.

Afiliação

Ren FD; School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China. fdren888@126.com.
Liu YZ; Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
Ding KW; Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
Chang LL; School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China. fdren888@126.com.
Cao DL; School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China. fdren888@126.com.
Liu S; Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, USA. shubin@email.unc.edu.

Phys Chem Chem Phys ; 26(4): 3500-3515, 2024 Jan 24.

Article em En | MEDLINE | ID: mdl-38206084

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article