Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

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 …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

Molecular junctions, where single molecules are bound to metal or semiconductor
electrodes, represent a unique architecture to investigate molecules in a distinct …

In recent years there has been a huge increase in the research and development of
nanoscale science and technology. Central to the understanding of the properties of …

Ab initio computational methods for electronic transport in nanoscaled systems are an
invaluable tool for the design of quantum devices. We have developed a flexible and …

A combination of theory and experiment is used to quantitatively understand the
conductance of single-molecule benzenediamine− gold junctions. A newly developed …

Application of the field-effect transistor principle to novel materials to achieve electrostatic
doping is a relatively new research area. It may provide the opportunity to bring about …

Motivated by recent experimental progress in preparing encapsulated graphene sheets with
ultrahigh mobilities up to room temperature, we present a theoretical study of dc transport in …