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An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

Following our ab initio nonlinear optical (NLO) materials design guidelines, in this Letter, we discovered a novel type of structure to realize potential deep-ultraviolet (DUV) NLO performance in the classical beryllium borate system. By…

Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic…

Object detection in natural scenes can be a challenging task. In many real-life situations, the visible spectrum is not suitable for traditional computer vision tasks. Moving outside the visible spectrum range, such as the thermal spectrum…

Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…

Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized importance sparked a push to discover and characterize novel…

Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…

High Power Target systems are key elements in future neutrino and other rare particle production in accelerators. These systems transform an intense source of protons into secondary particles of interest to enable new scientific…

Nonlinear processes are at the core of many optical technologies including lasers, information processing, sensing, and security, and require optimised materials suitable for nanoscale integration. Here we demonstrate the emergence of a…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

The European HiPER project aims to demonstrate commercial viability of inertial fusion energy within the following two decades. This goal requires an extensive Research & Development program on materials for different applications (e.g.,…

Nonlinear imaging systems can surpass the limits of linear optics, but to date they have all relied on physical media (e.g. crystals) to work. These materials are all constrained by their physical properties, such as frequency selectivity,…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

We report new high-quality galaxy scale strong lens candidates found in the Kilo Degree Survey data release 4 using Machine Learning. We have developed a new Convolutional Neural Network (CNN) classifier to search for gravitational arcs,…

Two-dimensional (2D) materials are promising candidates for next-generation spintronic devices due to their tunable properties and potential for efficient spin-charge interconversion. However, discovering materials with intrinsically high…

Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…

Substrate-transferred crystalline coatings have recently emerged as a groundbreaking new concept in optical interference coatings. Building upon our initial demonstration of this technology, we have now realized significant improvements in…

In this paper, we demonstrate NiCo$_2$O$_4$ (NCO) as an efficient new nonlinear optical material with straightforward potential applications in optical limiting devices. We obtain nonlinear absorption coefficient ($\beta$) and nonlinear…

The discovery of novel superconducting materials is a longstanding challenge in materials science, with a wealth of potential for applications in energy, transportation, and computing. Recent advances in artificial intelligence (AI) have…