This is the website of the junior group "Computational Materials Design" at the Federal Institute for Materials Research and Testing in Germany (CMD@BAM) headed by Janine George. Janine is also a Professor for Materials Informatics at FSU Jena. On this website, you will find information on our research, the group and Janine. Our current research focuses on data analysis and high-throughput computing for materials discovery. We are also experts in electronic structure computations, computational bonding analysis and phonon computations.
If you are interested in doing a Bachelor or Master thesis, a research stay, or a postdoc in our group, you can contact us via mail.
News
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Junior Scientist Award from the Werner-von-Siemens-Ring-Stiftung:
Janine gets an award as junior scientist from the Werner von Siemens Ring Stiftung. Full blog entry. -
Phonon workflow Tutorial for Automating Tasks in Computational Materials Science with atomate2:
Our group members wrote a tutorial for Phonon workflow implemented in atomate2 Full blog entry. -
Advanced Tutorial for Automating Tasks in Computational Materials Science with Jobflow:
Janine wrote a tutorial for Jobflow Full blog entry. -
A Quantum-Chemical Bonding Database for Solid-State Materials:
Our group released a quantum-chemical bonding database for reuse. Full blog entry. -
Talk in the Materials Project Seminar Series:
Janine gave a seminar in the Materials Project Seminar Series. Full blog entry. -
First LobsterPy Release:
We released the first version of LobsterPy for automatic analysis of Lobster outputs. Full blog entry. -
Lobster workflow in atomate:
Aakash has updated the tutorial on Lobster workflows for atomate.. Full blog entry. -
Falling Walls:
Janine is a finalist for Falling Walls "Breakthrough of the year" in the category "Physical Sciences". Full blog entry. -
Nachrichten aus der Chemie:
Janine has written several articles for "Nachrichten aus der Chemie" in German. Full blog entry. -
Women.code(be) Interview:
Janine was interviewed by the women.code(be) community. Full blog entry. -
VCT2020 Conference:
I am taking part in the VCT2020 Conference with a Poster. Full blog entry. -
RSCPoster conference:
Janine is taking part in the RSCPoster Conference on Twitter. Full blog entry. -
The limited predictive power of the Pauling Rules:
We have assessed the predictive power of the Pauling Rules. Full blog entry. -
Semiconductor Spintronics:
New publication on the high-throughput discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. The article and all graphs are licensed under a Creative Commons Attribution 4.0 International License. See http://creativecommons.org/licenses/by/4.0/ for more information. Full blog entry. -
SciComm via Twitter:
Janine communicated her research via @RealSci_DE. Full blog entry. -
Tutorial on how to plot/evaluate output files from Lobster online:
This tutorial explains how one can plot or evaluate output files from Lobster with the help of the pymatgen library. Full blog entry. -
First full structural characterization of chloro formamidinium salts:
Syntheses, vibrational properties and solid-state structures of four chloro formamidinium compounds are presented. Full blog entry. -
ChemEnv Tutorial online:
Tutorial to analyze coordination polyhedra with the ChemEnv package is online. Full blog entry. -
Dissertation published online:
Janine's German dissertation is now available online. Full blog entry.