PhD defense: Xuan Zhou
Xuan will defend her doctoral thesis titled High-throughput computational screening of organic molecules for organic ion battery cathodes on Wednesday November 9 at 11:00 in TU/e Atlas building room 0.710.
Publication in Journal of Materials Chemistry A
Publication in Journal of Materials Chemistry A
Using physics-based high-throughput screening that is coupled with machine learning and automated search of material purchasability, we discovered 516 new aza-aromatic compounds that can be used in redox flow batteries for efficient large-scale energy storage. Based on the new findings, we also proposed a molecular engineering strategy in a way to balance the inherent trade-offs among the redox, solubility and chemical stability features of the compounds, all together to improve the efficiency of energy storage. The study is published in Journal of Materials Chemistry A from The Royal Society of Chemistry.
Presentation at NWO CHAINS conference
Presentation at NWO CHAINS conference
Murat will give a nominated contributed talk titled Exploration of chemical space with ChemPlot at the annual Dutch chemistry conference of NWO Chains. The presentation will take place on September 22 at 15:15 in the conference room 55 of NH Koningshof Hotel, Veldhoven, the Netherlands.
Ilze Claassen new research intern
Ilze Claassen new research intern
Our [AMD] group of DIFFER welcomes Ilze Claassen from the Applied Physics Department of Fontys University. Ilze will work on the computational modelling of pre-activated energy molecule conversions. We wish her success in this highly challenging research project.
Intern projects successfully completed
Intern projects successfully completed
All four of our University of Strasbourg students have successfully completed their research internship projects on the highly intriguing topics of energy research in the fields of computational chemistry and data science. We thank Anthony, Jade, Nathan, and Joannes for their studies and wish them success in their future career.
Cover Picture and Profile on Chemistry-Methods
Cover Picture and Profile on Chemistry-Methods
ChemPlot is a chemical space visualizer that can convert the high-dimensional molecular dataset information to the human perception level and aid in assessing the applicability domain of AI models that are designed specifically for the molecular sciences. The publication is now highlighted on the cover of Chemistry-Methods. Dajt Mullaj has designed the Cover Picture with rhetorical input from all co-authors. In addition, the Cover Profile published in the same journal is based on an interview with Süleyman Er.
eScience Center Fellowship for Süleyman Er
eScience Center Fellowship for Süleyman Er
The Netherlands eScience Center’s Fellowship Programme supports individuals who promote or improve the awareness, expertise, or state of research software within their lab, institute or academic community. With the Fellowship, [AMD]’s head Süleyman Er will lead the Visualization-enabled navigation through a colossal chemical space project, which is aimed at boosting the existing efforts within [AMD] that fit the purpose of the programme.
New research interns
New research interns
We welcome our new international research interns Anthony Schaal, Jade Touresse, and Nathan Favriou and Joannes Murigneux. They are enrolled in a variety of master study programmes of University of Strasbourg’s Physics Department in France, including physics-based modeling, data science and artificial intelligence. We wish them success in their challenging research projects at the [AMD] group of DIFFER.
Publication in Chemistry-Methods
Publication in Chemistry-Methods
ChemPlot is a visualization tool for chemical space of molecular datasets. It features structural and tailored similarity methods, together with three different dimensionality reduction methods. The paper also proposes a metric, the Distance Property Relationship, for quantifying property sensitivity of the visualized chemical spaces. The publication is freely accessible in Chemistry-Methods.
PhD defense: Murat Cihan Sorkun
PhD defense: Murat Cihan Sorkun
Murat will defend his thesis entitled Artificial Intelligence-driven Discovery of Materials for Energy Applications on June 1st Wednesday at 13:30 in TU/e Atlas building room 0.710. You can also join the defense online using this link here.
Publication in Nature Catalysis
Publication in Nature Catalysis
Together with our collaborators from Netherlands and Germany, we developed a catalyst from simple materials that generates ammonia from nitrogen and hydrogen at relatively low temperatures. Our group has contributed the publication though the use of predictive reaction simulations based on quantum chemical calculations. The work is published in Nature Catalysis and a news item is available on the DIFFER website.
Publication in Energy Storage Materials
Publication in Energy Storage Materials
The data-driven material design is a highly effective approach for the exploration of new compounds for electrochemical energy storage. In a recent study that is just published in Energy Storage Materials, together with our collaborators from GES, we first computationally predicted 100s of new compounds, next experimentally tested 10s of them, then identified the most promising candidates for energy storage in redox flow batteries. A public news item is available on the DIFFER website.
Keynote speech at ICAMIS 2022
Keynote speech at ICAMIS 2022
On February 18th at 09:30 am (CET), Süleyman will deliver a keynote speech titled Automating the virtual exploration of electroactive compounds for efficient energy storage at the International Conference on Advanced Materials for Innovation and Sustainability (ICAMIS 2022). The conference is organized by the MLR Institute of Technology India. ICAMIS aims to provide a platform to discuss the role of advanced materials for the development of sustainable environment and to emphasize the impact of innovative technologies developed by the advanced materials on our society. The conference is open to all researchers across the world.
Presentation at CCER
Presentation at CCER
Süleyman will give an invited presentation entitled Artificial Intelligence-enabled exploration of new materials for energy applications at the CCER symposium organized for the farewell of Prof. Vianney Koelman (TU/e) on March 25th at 14:35 (CET), in Zwarte Doos Restaurant on Eindhoven University of Technology campus.
AMD’s first PhD student has successfully graduated
AMD’s first PhD student has successfully graduated
Qi Zhang has been awarded the title of doctor from the Applied Physics Department of Eindhoven University of Technology in recognition of his advanced research and studies performed at the AMD group of DIFFER. The title of Qi’s thesis is A computational approach for high-throughput virtual screening of organic electroactive compounds for aqueous redox flow batteries. Congratulations to Qi, Congratulations to dr. Zhang!
Publication in Batteries
Publication in Batteries
Our publication entitled Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries has been accepted in Batteries, which is openly accessible. Congratulations to Xuan and Abhishek!
Süleyman will give a lecture at ISSAME
Süleyman will give a lecture at ISSAME
The International Summer School on Advanced Materials for Energy (ISSAME) is intended for young scientists and PhD students interested in Materials Science for Energy. Süleyman will present a short course on Automating the virtual discovery of molecules for energy storage at ISSAME, which will take place in Saint-Omer, France, on December 13, 2021.
Süleyman is invited to present at CHAINS
Süleyman is invited to present at CHAINS
Süleyman will present a talk titled Automating the screening of electroactive compounds for grid-scale energy storage on the Focus Session: Data-driven chemical design and discovery, which will be chaired by Prof. Evgeny Pidko. The focus session is part of the Fundamentals and Methods of Chemistry track of the CHAINS conference and will take place in Veldhoven, Netherlands, on December 8, 2021.