1,149 datasets found

Prediction of microstructure evolution during material processing is essential to control the material properties. Simulation tools for microstructure evolution prediction based...

Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided...

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and...

This data set contains atomic structures of water clusters, bulk water and rock-salt Li8Mo2Ni7Ti7O32 in the XCrySDen [1] structure format (XSF), and total energies are included...

Selector devices are indispensable components of large-scale nonvolatile memory and neuromorphic array systems. Besides the conventional silicon transistor, two-terminal ovonic...

In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like...

Structure prediction for molecular crystals is a longstanding challenge, as often minuscule free energy differences between polymorphs are sensitively affected by the...

Recent experiments show that the CoCrFeNiPd high-entropy alloy (HEA) is significantly stronger than CoCrFeNi and with nanoscale composition fluctuations beyond those expected...

Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding...