The discovery and development of novel materials in the field of energy are essential to
accelerate the transition to a low-carbon economy. Bringing recent technological …

Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

Classical force fields (FFs) based on machine learning (ML) methods show great potential
for large scale simulations of solids. MLFFs have hitherto largely been designed and fitted …

Transparent conducting oxides are a critical component in modern (opto) electronic devices
and solar energy conversion systems, and forming textured functional films on them is highly …

The rational solid-state synthesis of inorganic compounds is formulated as catalytic
nucleation on crystalline reactants, where contributions of reaction and interfacial energies …

Compared to oxides, the nitrides are relatively unexplored, making them a promising
chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides …

All‐solid‐state batteries based on a Li metal anode represent a promising next‐generation
energy storage system, but are currently limited by low current density and short cycle life …

SnS and SnS 2 are two promising anode materials with excellent theoretical capacity for
Sodium ion batteries. However, severe volume collapse and low electric charge conductivity …

In this work we present a high-throughput first-principles study of elastic properties of bulk
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …

Abstract 2D materials have offered essential contributions to boosting biocatalytic efficiency
in diverse biomedical applications due to the intrinsic enzyme‐mimetic activity and massive …