Postdoc in Computational Modeling for Advanced Nuclear Materials
In our AMD group at DIFFER, we have an opening for a Postdoc in Computational Modeling for Advanced Nuclear Materials, available as of May 1st, 2025 and for a duration of 2 years. Please see the link here for the job description, requirements, and application details. The application deadline is December 31, 2024. Applications that are not submitted via our DIFFER online portal will not be accepted.
Publication in Chemistry-Methods
Our group introduces ChemPrice, an open software tool developed to streamline the process of collecting pricing data from over 100 chemical compound suppliers. ChemPrice ensures consistency in pricing units and provides comprehensive and best-available pricing information for the compounds being searched. In addition to the code highlight titled ChemPrice: A Python Package for Automated Chemical Price Search, published in Chemistry-Methods, we provide open-access source code, a user-friendly web application, and a comprehensive user manual.
Poster presentations at EIRES Energizing Day 2024
Ceren Tayran and Ismail Can Oğuz have presented their posters at the EIRES Energizing Day 2024, which took place on November 19, 2024, at Eindhoven University of Technology. Their posters are titled Vanadium-Enhanced Tungsten for Fusion Reactors and AI-Driven Bimetal Catalyst Discovery for Green Hydrogen, respectively. In addition, the day marked a special occasion: the formal integration of the Center for Computational Energy Research (CCER), a collaborative initiative between TU/e and DIFFER, into the EIRES.
Faculty Colloquium at TU Delft ChemE
Süleyman Er has presented at TU Delft ChemE Faculty Colloquium on November 18, 2024. His presentation titled Towards a Self-Driving Lab for Energy Materials Discovery has introduced an overview of our research projects that merge machine learning with high-throughput computational screening for identifying molecules and materials, which can potentially be used for energy conversion and storage. He also presented our new efforts to bridge the gap between virtual material discovery and real lab experiments by developing a self-driving lab for screening heterogeneous catalysts for e-fuels.
PhD Researcher in ML and Physics-Based Modeling for Efficient Electrocatalyst Discovery
In our AMD group at DIFFER, we have an opening for a PhD Researcher in Machine Learning and Physics-Based Modeling for Efficient Electrocatalyst Discovery, for a duration of 4 years. Please see the link here for the job description, requirements, and application details. The application deadline is November 2, 2024.
Presentation at MRS Fall Meeting 2024
Süleyman Er is invited present at the 2024 Materials Research Society (MRS) Fall Meeting in Boston, Massachusetts, USA. His presentation is titled Prediction of 2D materials for energy applications using computational methods. The presentation is part of MRS Symposium MT03-Synthesis of 2D Materials—Theory and Simulation, which focuses on theoretical, computational, and machine learning methods and tools that can assist and guide the design and synthesis of 2D materials beyond graphene.
Presentation at CECAM Flagship Workshop
Süleyman Er is invited present at the CECAM Workshop on Challenges and perspective in computational modelling for fusion reactors, which will take place on October 28 & 29 at the CECAM Headquarters in EPFL, Lausanne, Switzerland. The workshop focuses on the challenges of developing plasma-facing materials for nuclear fusion reactor, which are one of the most promising and sustainable options for providing mankind with a large-scale, carbon-free energy source.
Presentation at Materials Science and Engineering Congress
Süleyman Er will give an online presentation at the MSE Congress 2024, which is a leading international Materials Science and Engineering Congress in Germany. His presentation is titled AI-guided computational identification of 2D materials for energy and it will be broadcasted as part of the Modelling and Simulation session, track M06: Energy Materials Research Driven by Modelling and Simulation, on September 24, at 12:10 (CET). The interactive program of the event can be found here.
Tutorial at GCMAC Workshop
The German Canadian Materials Acceleration Centre is hosting a day-long training workshop on Friday August 9, at Accelerate 2024, focused on the Integration and Automation of Materials Characterization Techniques. The workshop will feature Süleyman Er (DIFFER) among experts who are working on the various aspects of Materials Acceleration Platforms.
Publication in Advanced Energy Materials
We applied a virtual discovery workflow, including machine learning, semi-empirical quantum mechanics, density functional theory, and molecular dynamics calculations, to search for suitable material candidates for lithium-ion battery cathode materials. Among the newly discovered materials, we synthesized one interesting candidate and validated its electrochemical performance. This compound exhibits a higher redox potential than any previously reported within the same group of sulfonamide redox materials. Further information can be found on our recent publication, which is titled Computational and machine learning-assisted discovery and experimental validation of conjugated sulfonamide cathodes for lithium-ion batteries and published in Advanced Energy Materials.
PhD defense: Yatong Wang
Yatong will his doctoral thesis titled Data-driven discovery of 2D materials as photocatalysts for water splitting on Monday July 1, 2024, at 13:30 in TU/e Atlas building room 0.710.
[AMD] welcomes new interns
We have launched four internship projects on the various topics of machine-learning assisted heterogenous electrocatalyst discovery. The projects will be carried out by Haiko Perrier de la Bathie, Nathan Polese, Samuel Mesquita, and Tom Thinel, who are junior researchers visiting our lab from Strasbourg University. We wish all of them success on their new research endeavors.
Presentation at DIFFER PhD Colloquium
Dr. Xuan Zhou from our group will present at the annual DIFFER PhD Colloquium organized by the PhD association of DIFFER. Xuan’s presentation is titled Data-driven Discovery for Battery Electrode Materials. Her presentation is scheduled at 14:00 hours on Friday, May 31, 2024 at DIFFER.
Bachelor Final Project: Marco Brunacci
Marco has presented his Bachelor Final Project titled Bi-metallic catalyst discovery for hydrogen evolution reaction through machine learning-enhanced atomic simulation on Wednesday May 29 at Eindhoven University of Technology (TU/e). He received a final mark of 9.0 which shows the excellence of the work he performed, presented, and publicly defended under the guidance of his daily supervisor dr. Can Oğuz from our group. Congratulations to Marco!
Publication in The Journal of Physical Chemistry Letters
We have developed a new screening methodology using the V2DB digital library to accelerate the discovery of two-dimensional materials for solar water splitting. This method employs a multi-stage approach, including machine learning predictions and advanced theoretical calculations, identifying 11 promising photocatalysts. The paper titled is titled ML-Aided Computational Screening of 2D Materials for Photocatalytic Water Splitting and is published in The Journal of Physical Chemistry Letters. Its pre-print version is freely accessible on ChemRxiv.
Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’
Süleyman will present at the Symposium: ‘Circularity: The New Shape of Chemistry’ on May 21, 2024, 09:00-17:45 at TU/e Auditorium, Blauwe Zaal. His presentation is titled Exploring the chemical space through computational screening and AI to discover molecules for energy storage. This special event is organized by T.S.V. ‘Jan Pieter Minckelers’, also known as ‘Japie’, which is the study association of the department of Chemical Engineering and Chemistry at the University of Technology Eindhoven. Japie is an association run by and for students in order to look after the interests of the students of the department and to provide them with the opportunity to develop themselves. Event link is here.
Presentation at Schrödinger
Süleyman will present at the Quarterly Materials Science Lunch and Learn Seminar series of Schrödinger. His presentation is titled New Materials for Energy Transition. This special seminar is aimed for the staff members of the Schrödinger Materials Science around the globe, and it will be broadcasted online on April 16, 2024, at 18:00-19:00.
Postdoc Computational Science for Energy Materials
In our AMD group at DIFFER, we have an opening for a Postdoc in Computational Science For Energy Materials, available immediately for a duration of 4 years. Please see the link here for the job description, requirements, and application details. The application deadline is May 5, 2024.