The development and optimization of high‐performance anode materials for alkali metal ion
batteries is crucial for the green energy evolution. Atomic scale computational modeling …

Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

Zeolites are versatile catalysts and molecular sieves with large topological diversity, but
managing phase competition in zeolite synthesis is an empirical, labor-intensive task. In this …

At present the most successful rechargeable battery is the Li-ion battery, due to the small
size, high energy density, and low reduction potential of Li. Computational materials science …

Solid-state fast ionic conductors are of great interest due to their application potential
enabling the development of safer high-performance energy and conversion systems …

Generating optimal nanomaterials using artificial neural networks can potentially lead to a
notable revolution in future materials design. Although progress has been made in creating …

A new software package, RASPA, for simulating adsorption and diffusion of molecules in
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …

Zeolites are microporous silicates with a large variety of applications as catalysts,
adsorbents, and cation exchangers. Stable silica-based zeolites with increased porosity are …

Due to mirror symmetry breaking, two-dimensional Janus transition metal dichalcogenides
MXY (M= Mo, W; X, Y= S, Se, Te) present charming electronic properties. However, there …