The ability to manipulate electron spin in organic molecular materials offers a new and
extremely tantalizing route towards spin electronics, both from fundamental and …

Ab initio computational methods for electronic transport in nanoscaled systems are an
invaluable tool for the design of quantum devices. We have developed a flexible and …

Density functional calculations for the electronic conductance of single molecules are now
common. We examine the methodology from a rigorous point of view, discussing where it …

We report on a theoretical study of spin-polarized quantum transport through a Ni-
bezenedithiol (BDT)-Ni molecular magnetic tunnel junction (MTJ). Our study is based on …

All density-functional calculations of single-molecule transport to date have used continuous
exchange-correlation approximations. The lack of derivative discontinuity in such …

Electrical currents flowing in ferromagnetic materials are spin-polarised as a result of the
spin-dependent band structure. When the spatial direction of the polarisation changes, in a …

We derive the Schrödinger equation for a spinless charged particle constrained to move on
a curved surface in the presence of an electric and magnetic field. The particle is confined …

In transport calculations for molecular junctions based on density-functional theory, the
choice of exchange and correlation functional may dramatically affect the results. In …

Recent advances in cost-effective, ultra-rapid, and efficient DNA sequencing are in the
saddle of the advancement of the personalization of medicines for understanding and early …

To enable the computer-aided design of vertically stacked two-dimensional (2D) van der
Waals (vdW) heterostructure devices, we here introduce a non-equilibrium first-principles …