Although the term 'confinement'regularly appears in electrochemical literature, elevated by
continuous progression in the research of nanomaterials and nanostructures, up until today …

The atomic cluster expansion is a general polynomial expansion of the atomic energy in
multi-atom basis functions. Here we implement the atomic cluster expansion in the …

Traditional materials discovery is in'trial-and-error'mode, leading to the issues of low-
efficiency, high-cost, and unsustainability in materials design. Meanwhile, numerous …

preCICE v2: A sustainable and user-friendly coupling library - PMC Back to Top Skip to main
content NIH NLM Logo Access keys NCBI Homepage MyNCBI Homepage Main Content Main …

Abstract We present the Novel-Materials-Discovery (NOMAD) Artificial-Intelligence (AI)
Toolkit, a web-browser-based infrastructure for the interactive AI-based analysis of materials …

In recent years, modeling and simulation of materials have become indispensable to
complement experiments in materials design. High‐throughput simulations increasingly aid …

Chemical and physical properties of complex materials emerge from the collective motions
of the constituent atoms. These motions are in turn determined by a variety of interatomic …

Rare-earth and actinide complexes are critical for a wealth of clean-energy applications.
Three-dimensional (3D) structural generation and prediction for these organometallic …

We present a Python package for the efficient generation of special quasi-random structures
(SQS) for atomic-scale calculations of disordered systems. Both, a Monte-Carlo approach or …

The unique and unanticipated properties of multiple principal component alloys have
reinvigorated the field of alloy design and drawn strong interest across scientific disciplines …