Zobrazeno 1 - 10
of 1 031
pro vyhledávání: '"temperature string"'
Autor:
Jia, Xiumei1 (AUTHOR) 20030553@nuc.edu.cn, Xin, Zhendong2 (AUTHOR) xzhend@nuc.edu.cn, Fu, Yizheng3 (AUTHOR) fuyizheng@nuc.edu.cn, Duan, Hongji3 (AUTHOR) duhongji1983@163.com
Publikováno v:
Molecules. Oct2024, Vol. 29 Issue 20, p4819. 20p.
Autor:
Niu, Shi-Jie1,2 (AUTHOR) niushijie1995_asdf@126.com, Ren, Fu-De1 (AUTHOR) fdren888@126.com
Publikováno v:
Molecules. Jun2024, Vol. 29 Issue 11, p2549. 19p.
Publikováno v:
Molecules, Vol 29, Iss 20, p 4819 (2024)
Polymorphic transformation is important in chemical industries, in particular, in those involving explosive molecular crystals. However, due to simulating challenges in the rare event method and collective variables, understanding the transformation
Externí odkaz:
https://doaj.org/article/e9b7916be15a44929e9fbe262d4702c8
Autor:
Ren, Fude1 (AUTHOR) fdren888@126.com, Wang, Xiaolei1 (AUTHOR) qingzhang209@163.com, Zhang, Qing1 (AUTHOR) changlingling0623@163.com, Wang, Xiaojun2 (AUTHOR) 02056401@163.com, Chang, Lingling1 (AUTHOR) zhitengcheer@163.com, Zhang, Zhiteng1 (AUTHOR)
Publikováno v:
Molecules. Mar2024, Vol. 29 Issue 5, p1159. 21p.
Autor:
Shi-Jie Niu, Fu-De Ren
Publikováno v:
Molecules, Vol 29, Iss 11, p 2549 (2024)
An external electric field is an effective tool to induce the polymorphic transformation of molecular crystals, which is important practically in the chemical, material, and energy storage industries. However, the understanding of this mechanism is p
Externí odkaz:
https://doaj.org/article/d97de6a5a27c46b8943021dcc365c8ec
Publikováno v:
Molecules, Vol 29, Iss 5, p 1159 (2024)
External electric fields are an effective tool to induce phase transformations. The crystallization of ionic crystals from solution is a common phase transformation. However, understanding of mechanisms is poor at the molecular level. In this work, w
Externí odkaz:
https://doaj.org/article/86bec4e8c3904852a76b44a53a73e8fe
A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and tra
Externí odkaz:
http://arxiv.org/abs/2107.13522
Akademický článek
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Akademický článek
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Autor:
Hasyim, Muhammad R.1 (AUTHOR) muhammad_hasyim@berkeley.edu, Batton, Clay H.1 (AUTHOR) chbatton@berkeley.edu, Mandadapu, Kranthi K.1,2 (AUTHOR) kranthi@berkeley.edu
Publikováno v:
Journal of Chemical Physics. 11/14/2022, Vol. 157 Issue 18, p1-28. 28p.