The development of smartphones and electric cars calls for electrochemical energy storage
devices with higher capacities, faster charging rates, and improved safety. A key to …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Fractionalization is a phenomenon in which strong interactions in a quantum system drive
the emergence of excitations with quantum numbers that are absent in the building blocks …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

Graphene nanoribbons hold great promise for future applications in nanoelectronic devices,
as they may combine the excellent electronic properties of graphene with the opening of an …

The chemical versatility of carbon imparts manifold properties to organic compounds, where
magnetism remains one of the most desirable but elusive. Polycyclic aromatic hydrocarbons …

Graphene nanoribbons (GNRs) are quasi‐1D graphene strips, which have attracted
attention as a novel class of semiconducting materials for various applications in electronics …

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 …

Through molecular engineering, single diarylethenes were covalently sandwiched between
graphene electrodes to form stable molecular conduction junctions. Our experimental and …

Electronic transport properties of single-molecule junctions have been widely measured by
several techniques, including mechanically controllable break junctions, electromigration …