Data di Pubblicazione:
2018
Citazione:
Distinguishing Metal–Organic Frameworks / S. Barthel, E.V. Alexandrov, D.M. Proserpio, B. Smit. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 18:3(2018), pp. 1738-1747. [10.1021/acs.cgd.7b01663]
Abstract:
We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
In-silico design; carbon-dioxide capture; coordination polymers; sorption prosperties; crystal-structures; enantioselective sorpition; high-thermostability; permanent porosity; bulding unts; gas sorption
Elenco autori:
S. Barthel, E.V. Alexandrov, D.M. Proserpio, B. Smit
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