While the single-molecule conductance properties of π-conjugated and σ-conjugated systems have been well-studied, little is known regarding the conductance properties of mixed σ-π backbone wires and the factors that control their transport properties. Here we utilize a scanning tunneling microscope-based break-junction technique to study a series of molecular wires with π-σ-π backbone structure...

After discovery of fullerenes there were offered a wide variety of ways of their practical use. Nowadays a lot of patents in the field of fullerene chemistry concern use of fullerenes and nanotubes in semiconductor and nanoeletronic devices, e.g. photodiodes, transistors, sun batteries. Due to high electronegativity, fullerene C60 can easily form charge-transfer complexes in which it acts as ac...

The discovery of new catalysts is one the significant topics computational chemistry as it has potential to accelerate adoption renewable energy sources. Recently developed deep learning approaches such graph neural networks (GNNs) open opportunity significantly extend scope for modelling novel high-performance catalysts. Nevertheless, representation particular crystal structure not a straightf...

Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties multifarious potential applications. Here we systematically investigate a large family (148) of 2D MGeX3 (M = metal elements, X O/S/Se/Te) by means high-throughput first-principles calculations, focus on their possible ferroic including...

Epitaxial growth of ${\mathrm{Hf}}_{0.5}{\mathrm{Zr}}_{0.5}{\mathrm{O}}_{2}$ (HZO) thin films allows for the stabilization metastable orthorhombic phase with robust ferroelectric properties. So far, is most commonly stabilized on perovskite substrates upon insertion a buffer layer ${\mathrm{La}}_{2/3}{\mathrm{Sr}}_{1/3}\mathrm{Mn}{\mathrm{O}}_{3}$ (LSMO); however, little known about role played...

The piezoelectric performance serves as the basis for applications of ceramics. ability to rapidly and accurately predict coefficient (d33) is much practical importance exploring high-performance In this work, a data-driven approach combining feature engineering, statistical learning, machine learning (ML), experimental design, synthesis trialed investigate its accuracy in pre...

JChemEd.chem.wisc.edu • Vol. 80 No. 3 March 2003 • Journal of Chemical Education 279 Part I of this series traced the origins of the electronegativity concept in the writings of Amedeo Avogadro and Jöns Jacob Berzelius in the period 1809–1813 (1). Avogadro’s approach—based on the concepts of acidity and alkalinity as generalized relative properties, the use of contact or Volta potentials as a m...