Related papers: Progress, challenges and perspectives of computati…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
A wide range of materials can exist in microscopically disordered solid forms, referred to as amorphous solids or glasses. Such materials -- oxide glasses and metallic glasses, to polymer glasses, and soft solids such as colloidal glasses,…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Glassy solid electrolytes (GSEs), with their amorphous nature and the absence of grain boundaries, make them highly attractive for applications in all-solid-state lithium batteries (ASSLBs), a leading candidate for next-generation energy…
Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes…
Short review of the topical comprehension of the superconductor materials classes Cuprate High-Temperature Superconductors, other oxide superconductors, Iron-based Superconductors, Heavy-Fermion Superconductors, Nitride Superconductors,…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
The electric properties of a model fast-ion electrolyte ((100-x)SiS2-xNa2S) glass are investigated by means of classical molecular dynamics simulations. These systems appear promising for battery applications and the conductivity is thought…
This monograph presents the results of experimental and theoretical studies of binary and ternary crystalline and glassy silicon tellurides. It provides a detailed description of the methods for synthesizing and growing bulk and…
Neuromorphic computing and engineering has been the focus of intense research efforts that have been intensified recently by the mutation of Information and Communication Technologies (ICT). In fact, new computing solutions and new hardware…
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…
Optoionics, a promising new field that aims at controlling ion dynamics using light, links photovoltaic power generation with electrochemical charge storage. This has the potential to drive and accelerate the energy revolution by utilizing…
Solid state battery technology has recently garnered considerable interest from companies including Toyota, BMW, Dyson, and others. The primary driver behind the commercialization of solid state batteries (SSBs) is to enable the use of…
Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium resources, and excellent cycling performance. Hard carbon…
Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data. The unique attributes of quantum materials can help address these needs by enabling new…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…