Related papers: High-throughput screening and mechanistic insights…
The investigation of the defect chemistry of solid oxides is of central importance for the understanding of redox processes. This can be performed by measuring conductivity as a function of the oxygen partial pressure, which is…
Motivated by experiments in which a polynucleotide is driven through a proteinaceous pore by an electric field, we study the diffusive motion of a polymer threaded through a narrow channel with which it may have strong interactions. We show…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
We have investigated solid oxygen as a converter material for the production of ultra-cold neutrons. In a first series of experiments the crystal preparation was examined. An optically semi-transparent solid $\alpha$-oxygen crystal has been…
The screening of an applied magnetic field in the charged anyon fluid at finite density and temperature is investigated. For densities typical of high-temperature superconducting materials we find that the anyon fluid exhibits a…
Far-infrared molecular emission is an important tool used to understand the excitation mechanisms of the gas in the inter-stellar medium of star-forming galaxies. In the present work, we model the emission from rotational transitions with…
Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional superconductor of LiB3C at 100 GPa. Here, we aim to extend the…
Water autoionization plays a critical role in determining pH and properties of various chemical and biological processes occurring in the water mediated environment. The strikingly unsymmetrical potential energy surface of the dissociation…
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
The route to super acidic ionic liquids by proton transfer from molecular super acids to weak molecular bases like pentafluoropyridine, has been described in recent work. Here we consider the process of making super basic ionic liquids by a…
This study presents the direct measurement of proton transport along filamentous Desulfobulbaceae, or cable bacteria. Cable bacteria are filamentous multicellular microorganisms that have garnered much interest due to their ability to serve…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application where both functionalities are crucial. Such rare materials…
We evaluate the microscopically relevant parameters for electrical transport of hybrid superconductor-semiconductor interfaces. In contrast to the commonly used geometrically constricted metallic systems, we focus on materials with…
It has long been an aspirational goal to create artificial structures that allow fast permeation of water but reject even the smallest hydrated ions, replicating the feat achieved by nature in protein channels (e.g., aquaporins). Despite…
Simultaneously optimizing performances, processability and fabrication cost of organic electronic materials is the continual source of compromise hindering the development of disruptive applications. In this work, we identified a strategy…
Spatially resolved transport in two-dimensional quantum materials can reveal dynamics which is invisible in conventional bulk transport measurements. We predict striking patterns in spatially inhomogeneous transport just above the critical…