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

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

The GW approximation of many-body perturbation theory is an accurate method for
computing electron addition and removal energies of molecules and solids. In a canonical …

We present a brief pedagogical review of theoretical Green's function methods applicable to
open quantum systems out of equilibrium, in general, and single molecule junctions, in …

Disubstituted odd-carbon cumulenes are linear carbon wires with near-degenerate helical π-
orbitals. Such cumulenes are chiral molecules but their electronic structure consists of …

The use of electric fields applied across magnetic heterojunctions that lack spatial inversion
symmetry has been previously proposed as a nonmagnetic means of controlling localized …

The one-dimensional carbon allotrope carbyne, a linear chain of sp-hybridized carbon
atoms, is predicted to exist in a polyynic and a cumulenic structure. While molecular forms of …

Dipyridyl molecular junctions often show intriguing conductance switching behaviors with
mechanical modulations, but the mechanisms are still not completely revealed. By applying …

We report an efficient numerical approach to compute the different components of the orbital
Hall responses in disordered topological materials from the Berry phase theory of …

We calculate the spin-dependent zero-bias conductance G σ σ′ in armchair graphene
nanoribbons with hydrogen adsorbates employing a DFT-based ab initio transport formalism …