Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Hybrid perovskite semiconductor materials are predicted to lock chirality into place and
encode asymmetry into their electronic states, while softness of their crystal lattice …

Over the past several decades, electron and scanning probe microscopes have become
critical components of condensed matter physics, materials science and chemistry research …

Abstract 2D transition metal carbides and nitrides (MXenes) open up novel opportunities in
gas sensing with high sensitivity at room temperature. Herein, 2D Mo2CTx flakes with high …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

The colossal increase in the use of Lithium-ion batteries (LiBs) necessitates their efficient
recycling to ensure a steady supply of essential cathode materials, eg, Li, Co, and Ni, as well …

We report a new hybrid organic-inorganic Cu (I) halide,(TMS) 3Cu2I5 (TMS=
trimethylsulfonium), which demonstrates high efficiency and stable yellow light emission with …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …