48 datasets found

Two-dimensional (2D) layered materials offer a materials platform with potential applications from energy to information processing devices. Although some single- and few-layer...

Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale factors, ranging from the catalysts' local morphology to the presence of high adsorbate...

Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is...

Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT),...

Band-to-band tunnelling field-effect transistors (TFETs) have long been considered as promising candidates for future low-power logic applications. However, fabricated TFETs...

Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF)...

This proposal is a low-cost/high-gain first step in an ambitious project: namely, to develop a combined neutron scattering and electronic structure calculation approach as a...

Results of quantum computer simulations, using the Variational Quantum Eigensolver (VQE). The dataset contains data calculated using various parameters and settings. The goal of...