Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing
physical and chemical processes at the molecular scale. Due to nanometric confinement …

The growing interest in thermoelectric energy conversion technologies has recently
extended to the molecular scale, with molecular tunnel junctions emerging as promising …

Thermoelectric properties of a family of methyl blue-based molecular junctions were
theoretically studied using a combination of density functional theory (DFT) methods, and …

Synaptic strengths between neurons in brain networks are highly adaptive due to synaptic
plasticity. Spike-timing-dependent plasticity (STDP) is a form of synaptic plasticity induced by …

Context This study aims to tune the transport properties of tetracene single-molecule
junctions with the proper choice and placement of side and anchoring groups. For the …

The thermoelectric properties of zigzag graphene nanoribbons (ZGNRs) are sensitive to
chemical modification. In this study, we employed density functional theory (DFT) combined …

In this work, we present a computational study of organic single molecular junctions by
analyzing the electrical and thermoelectric properties of the Thienoisoindigo molecule …

By applying NEGF formalism combined with DFT, the electron transport properties of
tetracene molecule stringed to asymmetric electrodes have been investigated. To induce …

Within the Coulomb blockade regime, our study delves into the charge, spin, and
thermoelectric transport characteristics of a benzene-based molecular nano-junction using …

Transport properties of molecular junctions are prone to chemical or conformational
modifications. Perturbation of the molecule-electrode coupling with anchoring groups or …