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

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 …

Recent practical approaches for the use of current generation noisy quantum devices in the
simulation of quantum many-body problems have been dominated by the use of a …

Organic paramagnetic and electroactive molecules are attracting interest as core
components of molecular electronic and spintronic devices. Currently, further progress is …

The developments of quantum computing algorithms and experiments for atomic scale
simulations have largely focused on quantum chemistry for molecules, while their …

We examine the coherent spin-dependent transport properties of the van der Waals (vdW)
ferromagnet Fe4GeTe2 using density functional theory combined with the nonequilibrium …

Spin‐resolved momentum microscopy and theoretical calculations are combined beyond
the one‐electron approximation to unveil the spin‐dependent electronic structure of the …

We present a combination of density functional theory and dynamical mean-field theory
(DMFT) for computing the electron transmission through two-terminal nanoscale devices …

We study the modification of the magnetocrystalline anisotropy (MCA) of Co slabs induced
by several different conjugated molecular overlayers, ie, benzene, cyclooctatetraene …

In this work, we study the interface obtained by depositing a monolayer of a Blatter radical
derivative on polycrystalline cobalt. By examining the occupied and unoccupied states at the …