Crystal Growth & Design
Crystal Growth & Design
5 years ago

Distinguishing Metal–Organic Frameworks

Distinguishing Metal–Organic Frameworks
Berend Smit, Davide M. Proserpio, Eugeny V. Alexandrov, Senja Barthel
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.

Publisher URL: http://dx.doi.org/10.1021/acs.cgd.7b01663

DOI: 10.1021/acs.cgd.7b01663

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.