Over the past two decades, various techniques for fabricating nano-gapped electrodes have
emerged, promoting rapid development in the field of single-molecule electronics, on both …

The use of single molecules in electronics represents the next limit of miniaturisation of
electronic devices, which would enable us to continue the trend of aggressive downscaling …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

This review focuses on molecular ensemble junctions in which the individual molecules of a
monolayer each span two electrodes. This geometry favors quantum mechanical tunneling …

The demands for waste heat energy recovery from industrial production, solar energy, and
electronic devices have resulted in increasing attention being focused on thermoelectric …

With the advent of molecular electronics, tremendous attention has been paid towards
understanding the structure-function relationship of molecular junctions. Understanding how …

The study of thermoelectricity in molecular junctions is of fundamental interest for the
development of various technologies including cooling (refrigeration) and heat-to-electricity …

We report the first concurrent determination of conductance (G) and thermopower (S) of
single-molecule junctions via direct measurement of electrical and thermoelectric currents …

Molecular junctions (MJs) represent an ideal platform for studying charge and energy
transport at the atomic and molecular scale and are of fundamental interest for the …

Pure spin current is expected to be utilized for designing energy-saving devices. Using first-
principles calculations in combination with a non-equilibrium Green's function method, the …