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. 2021 May 3;33(23):2008523. doi: 10.1002/adma.202008523

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© 2021 The Authors. Advanced Materials published by Wiley‐VCH GmbH

This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.

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DFT calculation and MD simulations of HB mechanics. a) Tensile (green arrow) and shear (red arrow) deformations of octuple HBs by DFT calculations. The bottom molecule is fixed. b) The tensile and shearing force of octuple and quadruple HBs obtained in DFT calculation by the incremental shifting of 0.1 Å of the upper molecule. c) Tensile (green arrow) and shearing (red arrow) deformations of octuple HB domains by MD simulation. d,e) MD tensile and shearing stress–strain curves of octuple and quadruple HB domains. The DFT calculations and MD simulations demonstrate the higher strength of octuple HB and corresponding nanodomains, respectively, as compared with quadruple HB.