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

Denis Mashkovtsev, Wataru Mizukami, Jacek Korchowiec, Anna Stachowicz-Kusnierz, Yuriko Aoki. Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers. Journal of Computational Chemistry, 41(25):2203-2212, 2020. [doi]

Abstract

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