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The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^\prime)B_2$O$_6$ perovskite oxides with [111] ``rock salt" $A$-site cation order and…
Two-dimensional (2D) halide perovskites have emerged as semiconductor platforms for realizing efficient and durable optoelectronic devices. However, the reproducible synthesis of 2D perovskite crystals with desired layer thickness (or n…
Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…
Several studies have been recently reported in the literature on sorption properties of MOFs with a number of organic sorbates, such as ethanol and methanol. Surprisingly, still few studies have been reported on water sorbate despite its…
Accurately detecting active objects undergoing state changes is essential for comprehending human interactions and facilitating decision-making. The existing methods for active object detection (AOD) primarily rely on visual appearance of…
A large variety of perovskite oxide superconductors are known, including some of the most prominent high-temperature and unconventional superconductors. However, superconductivity among the oxidation state inverted material class, the…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
We used density functional theory to computationally design a Zr organometallic catalyst for selectively oxidizing substrates using molecular oxygen as oxidant without coreductant. Each selective oxidation cycle involves four general steps:…
The recent discovery nickel oxides superconductors have highlighted the importance of first-principles simulations for understanding the formation of the bound electrons at the core of superconductivity. Nevertheless, superconductivity in…
Achieving high-performance perovskite photovoltaics, especially in ambient air relies heavily on optimizing process parameters. However, traditional manual methods often struggle to effectively control the key variables. This inherent…
The discovery and optimization of materials for specific applications is hampered by the practically infinite number of possible elemental combinations and associated properties, also known as the `combinatorial explosion'. By nature of the…
We present a novel approach to knowledge transfer in model-based reinforcement learning, addressing the critical challenge of deploying large world models in resource-constrained environments. Our method efficiently distills a high-capacity…
High-resolution dynamic X-ray detector is crucial for time-resolved digital radiography (DR) imaging and fast 3D medical computed tomography (CT) imaging. Recently, perovskites have become promising alternatives to conventional…
Lead halide perovskites have attracted considerable attention as potential gas sensing elements due to their unique ability to detect and respond to an external stimulus with measurable electrical or optical signals. The distinctive…
Recent massive sky surveys in different bandwidths are providing new opportunities to modern astronomy. The Virtual Observatory (VO) represents the adequate framework to handle the huge amount of information available and filter out data…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A…
Electron-deficient boron clusters are identified as a fundamentally new class of oxygen evolution reaction (OER) catalysts, entirely free of transition metals. Selective sodium extraction from NaAlB14 and Na2B29 via high-pressure diffusion…