Details

Autor(en) / Beteiligte

• Barthel, Senja
• Alexandrov, Eugeny V
• Proserpio, Davide M
• Smit, Berend

Titel

Distinguishing Metal–Organic Frameworks

Ist Teil von

• Crystal growth & design, 2018-03, Vol.18 (3), p.1738-1747

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2018

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.