1,426 datasets found

This record contains the experimental and computational data needed to support the work done on on-surface synthesis of conjugated polymers consisting of indeno[2,1-b]fluorene...

In a unified regenerative fuel cell (URFC) or reversible fuel cell the oxygen bifunctional catalyst must switch reversibly between the oxygen reduction reaction (ORR), fuel cell...

Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations,...

The beta-glycine dataset is created with the purpose of validating the electron machine learning potential (eMLP) on crystalline beta glycine. It contains 25,676 configurations...

Multi-band effects in superconducting heterostructures provide a rich playground for unconventional physics. We combine two complementary approaches based on density-functional...

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT)....

The interest in magnetic nanostructures exhibiting perpendicular magnetic anisotropy and ex-change bias effect has increased in recent years owing to their applications in a new...

Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that...

This dataset, consisting of 29 videos, has been used for the publication 'High-Throughput Activity Screening and Sorting of Single Catalyst Particles with a Droplet Microreactor...

Prismatic slip of the screw <a> dislocation in magnesium at temperatures ≳ 150 K is understood to be governed by double-cross-slip of the stable basal screw through the...

Organic photodetectors have promising applications in low-cost imaging, health monitoring and near infrared sensing. Recent research on organic photodetectors based on...

Cobalt-based oxides are active electrocatalysts for the oxygen evolution reaction (OER) in alkaline electrolytes. However, their OER activity at near-neutral pHs is generally...

Information about the influence of basic density and lignin content on the propensity of wood to checks, simulated in a cleavage mechanical test, is scarce in the literature....

CO is the simplest product from CO2 electroreduction (CO2R), but the identity and nature of its rate limiting step remains controversial. Here we investigate the activity of...

The nature of order in low-temperature phases of some materials is not directly seen by experiment. Such "hidden orders" (HO) may inspire decades of research to identify the...

The determination of transport coefficients through the time-honoured Green-Kubo theory of linear response and equilibrium molecular dynamics requires significantly longer...

We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem...

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)...

We present a potential explanation for the strain-induced metal-insulator transition that has recently been observed in thin films of SrCrO₃ using density-functional theory...

We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed...