Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

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 …

A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons
and resembling the Cairo pentagonal tiling, is proposed. State-of-the-art theoretical …

Heterogeneous catalysis is at the heart of chemistry. New theoretical methods based on
machine learning (ML) techniques that emerged in recent years provide a new avenue to …

The atomistic structures of solid–solid interfaces are of fundamental interests for
understanding physical properties of interfacial materials. However, determination of …

Abstract Two‐dimensional (2D) materials, such as graphene and boron nitride, have specific
lattice structures independent of external conditions. In contrast, the structure of 2D boron …

The design and discovery of new and improved catalysts are driving forces for accelerating
scientific and technological innovations in the fields of energy conversion, environmental …

Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …

Abstract Double perovskites R 2 NiMnO 6 (R= Rare earth element)(RNMO) are a significant
class of materials owing to their Multifunctional properties with the structural modifications. In …

Significant progress has been made in the field of a priori crystal structure prediction, with a
number of recent remarkable success stories. Herein, we briefly outline the methods that …