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Presentation at Mat4Sus Symposium

Presentation at Mat4Sus Symposium

Presentation at Mat4Sus Symposium

Dr. Süleyman Er will give an invited presentation titled Automating the exploration of electroactive molecules for large-scale energy storage at the Materials for Sustainability (Mat4Sus) Symposium organized by the Dutch Research Council (NWO). The symposium will take place on February 3, 2023 at the Applied Sciences Building of TU Delft and is intended for anyone interested in materials research for sustainability. You can see the final program and register for the event here.

Interview with Business News Radio (BNR)

Interview with Business News Radio (BNR)

Interview with Business News Radio (BNR)

[AMD] head Süleyman Er has interviewed with Karlijn Meinders for the Wetenschap Vandaag program of the Business News Radio (BNR), which is a Dutch commercial radio station broadcasting news programs only. The interview is concerned with computation and AI-driven materials discovery for energy storage applications. You can read more about the interview here and listen to the podcast (in Dutch) on the BNR website as well as in Spotify, Apple Podcasts, and BNR app with the links therein.

Publication in Scientific Data – Nature

Publication in Scientific Data – Nature

Publication in Scientific Data – Nature

At [AMD] we created the RedDB, a database of 31,618 molecules that could potentially be used in future redox-flow batteries. These batteries hold great promise for energy storage. Among other things, we used artificial intelligence and physics-based simulations on supercomputers to identify the molecules’ properties. Today, the results have been published in the Scientific Data journal. In addition, we shared the entire database and source code openly. Lastly, a public news item is available at the DIFFER website.

Presentation at eScience Fellows Day

Presentation at eScience Fellows Day

Presentation at eScience Fellows Day

Süleyman Er will attend the networking meeting organized by the Netherlands eScience Center on December 6 in Amersfoort. The meeting provides a great opportunity to network with the eScience Fellows and eScience Center Researchers on the diverse and challenging aspects of computational sciences.

Publication in Journal of Materials Chemistry A

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

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

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

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

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

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

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.

Publication in Nature Catalysis

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

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

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.