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@ARTICLE{Ahmad:885880,
      author       = {Ahmad, Momin and Luo, Yi and Wöll, Christof and Tsotsalas,
                      Manuel and Schug, Alexander},
      title        = {{D}esign of {M}etal-{O}rganic {F}ramework {T}emplated
                      {M}aterials {U}sing {H}igh-{T}hroughput {C}omputational
                      {S}creening},
      journal      = {Molecules},
      volume       = {25},
      number       = {21},
      issn         = {1420-3049},
      address      = {Basel},
      publisher    = {MDPI70206},
      reportid     = {FZJ-2020-04156},
      pages        = {4875 -},
      year         = {2020},
      abstract     = {The ability to crosslink Metal-Organic Frameworks (MOFs)
                      has recently been discovered as a flexible approach towards
                      synthesizing MOF-templated “ideal network polymers”.
                      Crosslinking MOFs with rigid cross-linkers would allow the
                      synthesis of crystalline Covalent-Organic Frameworks (COFs)
                      of so far unprecedented flexibility in network topologies,
                      far exceeding the conventional direct COF synthesis
                      approach. However, to date only flexible cross-linkers were
                      used in the MOF crosslinking approach, since a rigid
                      cross-linker would require an ideal fit between the MOF
                      structure and the cross-linker, which is experimentally
                      extremely challenging, making in silico design mandatory.
                      Here, we present an effective geometric method to find an
                      ideal MOF cross-linker pair by employing a high-throughput
                      screening approach. The algorithm considers distances,
                      angles, and arbitrary rotations to optimally match the
                      cross-linker inside the MOF structures. In a second,
                      independent step, using Molecular Dynamics (MD) simulations
                      we quantitatively confirmed all matches provided by the
                      screening. Our approach thus provides a robust and powerful
                      method to identify ideal MOF/Cross-linker combinations,
                      which helped to identify several MOF-to-COF candidate
                      structures by starting from suitable libraries. The
                      algorithms presented here can be extended to other advanced
                      network structures, such as mechanically interlocked
                      materials or molecular weaving and knots.},
      cin          = {JSC / NIC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)NIC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Forschergruppe Schug $(hkf6_20200501)$},
      pid          = {G:(DE-HGF)POF3-511 / $G:(DE-Juel1)hkf6_20200501$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33105720},
      UT           = {WOS:000593450800001},
      doi          = {10.3390/molecules25214875},
      url          = {https://juser.fz-juelich.de/record/885880},
}