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Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
This paper examines the problem of estimating the parameters of a Lithium-Sulfur (LiS) battery from experimental cycling data. LiS batteries are attractive compared to traditional Lithium-Ion batteries, thanks largely to their potential to…
Development of efficient and high-performing electrolytes is crucial for advancing energy storage technologies, particularly in batteries. Predicting the performance of battery electrolytes rely on complex interactions between the…
The rational tailoring of transition metal complexes is necessary to address outstanding challenges in energy utilization and storage. Heterobimetallic transition metal complexes that exhibit metal-metal bonding in stacked "double decker"…
Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…
The optimization of the electrodes manufacturing process constitutes one of the most critical steps to ensure high-quality Lithium-Ion Battery (LIB) cells, in particular for automotive applications. Because LIB electrode manufacturing is a…
Large language models (LLMs) leverage chain-of-thought (CoT) techniques to tackle complex problems, representing a transformative breakthrough in artificial intelligence (AI). However, their reasoning capabilities have primarily been…
This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact that the optimal material for a given application is…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…
The discovery and optimization of high-performance materials is the basis for advancing energy conversion technologies. To understand composition-property relationships, all available data sources should be leveraged: experimental results,…
Achieving desired mechanical properties in additive manufacturing requires many experiments and a well-defined design framework becomes crucial in reducing trials and conserving resources. Here, we propose a methodology embracing the…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…