Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

The performance of three-dimensional (3D) organic-inorganic halide perovskite solar cells
(PSCs) can be enhanced through surface treatment with 2D layered perovskites that have …

The oxygen evolution reaction (OER) plays a crucial role in (photo) electrochemical devices
that use renewable energy to produce synthetic fuels. Recent measurements on …

Assembly ubiquitously occurs in nature and gives birth to numerous functional biomaterials
and sophisticated organisms. In this work, chiral hydrogen-bonded organic-inorganic …

Exploiting nature's catalysts for non-natural transformations that are inaccessible to
chemocatalysis is highly desirable but challenging. On the one hand, the widespread …

Hydrogen spillover is the surface migration of activated hydrogen atoms from a metal
catalyst particle, on which they are generated, onto the catalyst support. The phenomenon …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

2D metal halide perovskites can show narrow and broad emission bands (BEs), and the
latter's origin is hotly debated. A widespread opinion assigns BEs to the recombination of …