Related papers: High-throughput screening and mechanistic insights…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Two dimensional hard core bosons suffer strong scattering in the high temperature resistive state at half filling. The dynamical conductivity is calculated using non perturbative tools such as continued fractions, series expansions and…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
All materials enter or exit the cell nucleus through nuclear pore complexes (NPCs), efficient transport devices that combine high selectivity and throughput. A central feature of this transport is the binding of cargo-carrying soluble…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…
A comparison of the structural, optical and electronic properties of the recently discovered transparent conducting oxide (TCO), nanoporous Ca12Al14O33, with those of the conventional TCO's (such as Sc-doped CdO) indicates that this…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
The new family of unconventional iron-based superconductors discovered in 2006 immediately relieved their copper-based high-temperature predecessors as the most actively studied superconducting compounds in the world. The experimental and…
Fluid flow through intricate confining geometries often exhibits complex behaviors, certainly in porous materials, e.g. in groundwater flows or the operation of filtration devices and porous catalysts. However, it has remained extremely…
Based on the relativistic transport model ART with the hadronic equation of state extended to have a phase transition via the use of the MIT bag model, properties of phase transition of dense nuclear matter formed in relativistic heavy-ion…
Transparent Conductors (TCs) exhibit optical transparency and electron conductivity, and are essential for many opto-electronic and photo-voltaic devices. The most common TCs are electron-doped oxides, which have few limitations when…
The simplest cuprate superconductor La2CuO4+y with mobile oxygen interstitials exhibits a clear phase separation, but only recently a bulk multiscale structural phase separation has been observed by using scanning micro X-ray diffraction.…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Despite being only one-atom thick, defect-free graphene is considered to be completely impermeable to all gases and liquids. This conclusion is based on theory and supported by experiments that could not detect gas permeation through…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Molecular docking is a central method in the computer-based screening of compound libraries as a part of the rational approach to drug design. Although the method has proved its competence in predicting binding modes correctly, its inherent…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…