Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching

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Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

Classical Zn2+-dependent deac(et)ylases play fundamental regulatory roles in life and are well characterized in eukaryotes regarding their structures, substrates and physiological roles. In bacteria, however, classical deacylases are less well understood. ...

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Black phosphorus (bP) is a crystalline material that can be seen as an ordered stacking of two-dimensional layers, which results in outstanding anisotropic physical properties. The knowledge of its pressure (P)-temperature (T) phase diagram, and in particu ...

Electronic structure theory plays a central role in understanding properties of crystalline materials. Among all the ab initio methods, density functional theory (DFT) is the most popular choice due to its balance between accuracy and computational cost, a ...

In this work, we provide important parameters to take into account when fabricating in-plane III-V photodetectors (PDs) integrated on silicon (Si) using template-assisted selective epitaxy (TASE). Their performance has previously been demonstrated, and her ...

Ordered two-dimensional (2D) materials hosting Å-scale pores are highly promising for enabling challenging separation, thanks to well-defined pore geometry resulting in tight confinement of ions when hosted inside the pore. In addition, the 2D nature of th ...

The understanding of mixed ionic-electronic conductivity in hybrid perovskites has enabled major advances in the development of optoelectronic devices based on this class of materials. While recent investigations revealed the potential of using dimensional ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

High radiation damage resistance has become increasingly important for applications of functional materials in harsh environments. The high radiation damage resistance diamond cubic carbon is a unique material which is considered for radiation environments ...

We investigated the electronic and magnetic ground states of the cage compound FeGa3 under the presence of Fe antisite disorder (namely as Fe0.258Ga0.742) by x-ray diffraction (XRD), Mössbauer spectroscopy (MS), magnetization and electrical resistivity. Ou ...

The question whether beta-tricalcium phosphate (beta-TCP) can form a solid solution with beta-calcium pyrophosphate (beta-CPP) and/or hydroxyapatite (HA) has still not been solved. For this reason, wet-chemically synthesized beta-TCP powders with only 20 p ...

Quantum magnets display a wide variety of collective excitations, including spin waves (magnons), coherent singlet-triplet excitations (triplons), and pairs of fractional spins (spinons). These modes differ radically in nature and properties, and in all co ...

The development of next-generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar lattice in out-of-equilibrium conditions. While it has become increasingly evident fo ...

Recent years have witnessed a rise in real-world data captured with rich structural information that can be better depicted by multi-relational or heterogeneous graphs. However, research on relational representation learning has so far mostly focused on th ...

Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching

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Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Distribution and diversity of classical deacylases in bacteria

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Melting Curve of Black Phosphorus: Evidence for a Solid-Liquid-Liquid Triple Point

The Electronic-Structure Genome of Inorganic Crystals

Simulation and Fabrication of Monolithic III-V Photodetectors on Si: The Role of Growth Facets and Localization of Heterojunctions

Crystal, defect, and morphology engineering of porous two-dimensional materials for ionic separation

Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers

Murunskite - a new class of functional material

Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond

Electrical and Magnetic Properties of FeGa3 with Antisite Disorder

Chemically pure beta-tricalcium phosphate powders: Evidence of two crystal structures

Triplons, magnons, and spinons in a single quantum spin system: SeCuO3

Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals

Representation Learning for Multi-relational Data