With the proposal of a “smart battery,” real-time sensing by rechargeable batteries has
become progressively more important in both fundamental research and practical …

Current lithium (Li)‐metal anodes are not sustainable for the mass production of future
energy storage devices because they are inherently unsafe, expensive, and environmentally …

The efficient utilization of resources in accelerated materials science necessitates flexible,
reconfigurable software-defined research workflows. We demonstrate a brokering approach …

Many resource management techniques for task scheduling, energy and carbon efficiency,
and cost optimization in workflows rely on a-priori task runtime knowledge. Building runtime …

In this first-principles investigation, we explore the polymorphic features of pseudo-cubic
alloys, focusing on the impact of mixing organic and inorganic cations on their structural and …

Deep learning has opened new avenues for estimating the dynamic state of charge in
batteries. However, hindered by macroscopic and limited electrochemical inputs, data …

With the importance of Li-ion and emerging alternative batteries to our electric future,
predicting new sustainable materials, electrolytes, and complete cells that safely provide …

Here, we performed a systematic DFT study assisted by the workflow framework SimStack
for the mechanical and thermodynamic properties of the clay mineral lizardite in pristine and …

Data science and material informatics are gaining traction in alloy design. This is due to
increasing infrastructure, computational capabilities and established open-source …

Establishing a fundamental understanding of the nature of materials via computational
simulation approaches requires knowledge from different areas, including physics, materials …