Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers.

Mashkovtsev, Denis; Mizukami, Wataru; Korchowiec, Jacek; Stachowicz-Kusnierz, Anna; Aoki, Yuriko.

Afiliação

Mashkovtsev D; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka, Japan.
Mizukami W; Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, Fukuoka, Japan.
Korchowiec J; Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, Fukuoka, Japan.
Stachowicz-Kusnierz A; Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Kraków, Poland.
Aoki Y; Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Kraków, Poland.

J Comput Chem ; 41(25): 2203-2212, 2020 Sep 30.

Article em En | MEDLINE | ID: mdl-32730684