Sustainable energy generation calls for a shift away from centralized, high-temperature,
energy-intensive processes to decentralized, low-temperature conversions that can be …

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

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 …

We present novel methods implemented within the non-equilibrium Green function code
(NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation …

Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition -
Wiley Online Library Skip to Article Content Skip to Article Information Access ByConsortium Of …

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

The conductance of single alkanedithiols covalently bound to gold electrodes has been
studied by statistical analysis of repeatedly created molecular junctions. For each molecule …

We have studied electron transport properties of benzenedithiol and benzenedimethanethiol
covalently bonded to gold electrodes by repeatedly creating a large number of molecular …

We provide a theoretical estimate of the thermoelectric current and voltage over a
Phenyldithiol molecule. We also show that the thermoelectric voltage is (1) easy to …

Spontaneous formation of stable molecular wires between a gold scanning tunneling
microscopy (STM) tip and substrate is observed when the sample has a low coverage of α, ω …