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Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers
Mashkovtsev, Denis, Mizukami, Wataru, Korchowiec, Jacek, StachowiczâKuÅnierz, Anna, Aoki, YurikoJournal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.26389
Date:
July, 2020
File:
PDF, 2.20 MB
2020