Spin crossover (SCO) complexes, which exhibit changes in spin state in response to
external stimuli, have applications in molecular electronics and are challenging materials for …

We present a combination of density functional theory and dynamical mean-field theory
(DMFT) for computing the electron transmission through two-terminal nanoscale devices …

Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in
response to external stimuli, with potential applications in molecular electronics. It is …

Recently, porphyrin units have been attached to graphene nanoribbons (Por-GNR) enabling
a multitude of structures. Here we report first-principles calculations of two prototypical …

A rapid increase of human population in the last years stimulates a search for alternative
renewable and environmentally friendly energy resources. Hydrogen energy becomes one …

Spin switches are a fundamental component in the majority of spintronic devices, and have
found extensive application in data storage, logical data manipulation, and signal …

Transition-metal phthalocyanine molecules have attracted considerable interest in the
context of spintronics device development due to their amenability to diverse bonding …

Realizing the promises of molecular electronic devices requires an understanding of
transport on the nanoscale. Here, we consider a Su-Schrieffer-Heeger model for semi …

Transition metal mechanophores exhibiting force-activated spin-crossover are attractive
design targets, yet large-scale discovery of them has not been pursued due in large part to …

In this study, fullerene C20 molecule was used and two types of molecular switch structures
were designed. Then, using DFT calculations, the effect of electric fields, with powers of 0 to …