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Within the paradigm of metamaterials and metasurfaces, electromagnetic properties of composite materials can be engineered by shaping or modulating their constituents, so-called meta-atoms. Synthesis and analysis of complex-shape meta-atoms…
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…
Batteries are an essential component in a deeply decarbonized future. Understanding battery performance and "useful life" as a function of design and use is of paramount importance to accelerating adoption. Historically, battery state of…
Multimodal learning, a rapidly evolving field in artificial intelligence, seeks to construct more versatile and robust systems by integrating and analyzing diverse types of data, including text, images, audio, and video. Inspired by the…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at…
Within a decade of fruitful developments, metamaterials became a prominent area of research, bridging theoretical and applied electrodynamics, electrical engineering and material science. Being man-made structures, metamaterials offer a…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
Battery degradation modes influence the aging behavior of Li-ion batteries, leading to accelerated capacity loss and potential safety issues. Quantifying these aging mechanisms poses challenges for both online and offline diagnostics in…
Battery degradation remains a pivotal concern in the energy storage domain, with machine learning emerging as a potent tool to drive forward insights and solutions. However, this intersection of electrochemical science and machine learning…
Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and…
Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical…
To unlock the full potential of lithium metal batteries, a deep understanding of lithium metal reactivity and its solid electrolyte interphase is essential. Correlative imaging, combining focused ion beam and electron microscopy offers a…
Reliable health assessment of retired lithium-ion batteries is essential for safe and economically viable second-life deployment, yet remains difficult due to sparse measurements, incomplete historical records, heterogeneous chemistries,…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…