Speaker
Dr. Janine George, Head of Junior Group "Computational Materials Design”, Bundesanstalt für Materialforschung und –prüfung (BAM)/Friedrich-Schiller-Universität Jena
Date
Wednesday May 18th, 10am (USA/Pacific)
Abstract
Chemical heuristics are essential to understanding molecules and materials in chemistry.[1] The periodic table, atomic radii, and electronegativities are only a few examples. Initially, they have been developed by a combination of physical insight and a limited amount of data. It is now possible to test these heuristics and generate new ones using automation based on Materials Informatic tools like pymatgen and greater amounts of data from databases such as a Materials Project. In this session, I’ll speak about heuristics and design rules based on coordination environments and the concept of chemical bonding. For example, we have tested the Pauling rules which describe the stability of materials based on coordination environments and their connections on 5000 oxides from the Materials Project.[2] In addition, we have created automated processes for analyzing the chemical bonding situation in crystalline materials with Lobster (www.cohp.de) in order to discover new heuristics and design rules.[3]
[1] J. George, G. Hautier, Trends in Chemistry 2021, 3, 86–95.
[2] J. George, D. Waroquiers, D. Di Stefano, G. Petretto, G. Rignanese, G. Hautier, Angew. Chem. Int. Ed. 2020, 59, 7569–7575.
[3] J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier, 2022, DOI 10.26434/chemrxiv-2022-2v424.
Recording
A recording of this seminar is available here.
Questions
If you are unable to ask questions live, please feel welcome to ask any questions following the talk here and we will ask the speaker to check afterwards. Whether they will be able to answer questions or not depends on the speaker’s availability.