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Publication in Artificial Intelligence Chemistry

Publication in Artificial Intelligence Chemistry

Publication in Artificial Intelligence Chemistry

Our research paper titled RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes is published in Artificial Intelligence Chemistry. In this study, we present RedPred, an ML model that predicts the redox reaction energies of molecules. RedPred comprises an ensemble of Artificial Neural Networks, Random Forests, and Graph Convolutional Networks, trained using the RedDB database. In addition, we released a user-friendly web tool with open-source code to promote software sustainability and broad use.

Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’

Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’

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.

Publication in Energy & Environmental Science

Publication in Energy & Environmental Science

Publication in Energy & Environmental Science

Our exp-theory collaborative work with the Vlad Energy Group of UCLouvain has been published in Energy & Environmental Science. The research paper is titled Towards the 4 V-class n-type organic lithium-ion positive electrode materials: the case of conjugated triflimides and cyanamides. This study expands the chemical landscape of organic Li-ion positive electrode chemistries towards the 4 V-class through molecular design, synthesis, and electrochemical characterization. The new findings offer promising opportunities to customize the redox properties of organic electrodes, bridging the gap with their inorganic counterparts for application in sustainable and eco-friendly electrochemical energy storage devices. Furthermore, the work appeared on DIFFER news, both in Dutch and English.

Publication in JACS

Publication in JACS

Publication in JACS

Our exp-theory collaborative work with the Bio-Organic Chemistry Research Group of TU/e has been published in the Journal of the American Chemical Society. The research paper is titled Polymer Vesicles with Integrated Photothermal Responsiveness, and it proposes a new strategy for designing near-infrared light-mediated photothermal polymer vesicles. In this study, a new class of functionalized polymer vesicles has been developed, which could find potential future use as an interesting platform for synergistic therapy in anticancer treatment.

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.

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.

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 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.

Publication in Batteries

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!

Publication in The Journal of Physical Chemistry Letters

Publication in The Journal of Physical Chemistry Letters

Publication in The Journal of Physical Chemistry Letters

It is a present-day challenge to design and develop electrocatalytic materials for clean energy applications. By using robust high-throughput computational screening methods, we accelerate the virtual exploration of all-inorganic perovskite materials for electrochemical conversion reactions. To learn more, you can find the paper here.

Publication in Applied Surface Science

Publication in Applied Surface Science

Publication in Applied Surface Science

Hydrogen is a promising energy carrier, but new technological solutions are required for its efficient storage. In a collaborative project with researchers from China and Australia, we explored the use of metal-doped carbonous materials for high-density hydrogen storage. The full paper is openly accessible here.

Publication in Journal of Energy Chemistry

Publication in Journal of Energy Chemistry

Publication in Journal of Energy Chemistry

Our work entitled Surface charging activated mechanism change: A computational study of O, CO, and CO2interactions on Ag electrodes has been published in Journal of Energy Chemistry. Electrocatalytic and plasma-activated processes receive increasing attention in catalysis. In this work, we used the neutral and progressively charged Ag(111) metal surfaces as a model electrode to study the interactions of O, CO, and CO2 under plasma-activated conditions.

Publication in Nature Scientific Data

Publication in Nature Scientific Data
Aqueous solubility database

Publication in Nature Scientific Data

Our paper that describes the curation of aqueous solubility database is published on Nature Scientific Data. AqSolDB is the largest open-access aqueous solubility database consists of 9,982 unique compounds curated from 9 publicly available datasets. With an openly accessible, machine-readable, and well-structured format, AqSolDB will serve a broad community as a reference aqueous solubility dataset for the bench-marking of new experimental, physics-based, and machine learning modeling. Browse AqSolDB!