Chemistry and Forensic Science Colloquium
The place of topological analysis in crystal chemistry and materials science
As part of the School of Science and Technology Chemistry and Forensic Science Colloquium, Dr Eugeny Alexandrov, Samara Centre for Theoretical Materials Science presents: The place of topological analysis in crystal chemistry and materials science.
- From: Thursday 16 August 2018, 1 pm
- To: Thursday 16 August 2018, 3 pm
- Location: PAV 121, The Pavillion, Nottingham Trent University, Clifton Campus, Clifton Lane, Nottingham, NG11 8NS
As part of the School of Science and Technology Chemistry and Forensic Science Colloquium Dr Eugeny Alexandrov, Samara Centre for Theoretical Materials Science presents: The place of topological analysis in crystal chemistry and materials science.
Topological methods of analysis of coordination networks have become an integral part of design of coordination polymers, MOFs, and zeolites. It helps to chemists to understand the novelty of findings, to reveal relations between different structures, to propose new design concepts, and to communicate effectively with each other. Description of coordination environment of structural units (metal atoms, ligands, clusters), network topology (topological type), and topology of entanglement (entanglement pattern) intrinsically leads to finding relations between the topological parameters. Further, the correlations can be grouped (systematized) in a hierarchical manner to produce a knowledge database for design and prediction of new materials (their structure and properties).
Over the past few decades, a large volume of crystal structure information for synthesized (> 1 000 000) and theoretically generated structures (>3 000 000) has been accumulated in the crystallographic databases (CSD, ICSD). The development of a taxonomy of the structures is an important fundamental issue and of key practical importance. To solve these tasks we developed several approaches of topological analysis implemented in the ToposPro software package.
This seminar is hosted by Dr Matthew Addicoat
For any queries please contact Dr Sophie Benjamin