相关论文: High-Throughput Computational-Experimental Screeni…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
Finding cost-effective and efficient photocatalytic materials able to catalyse the water splitting reaction under visible light is one of the greatest challenges in current environmental material science. Despite that many photocatalysts…
Recent experiments at SLAC [1,2] and CERN [3] have revealed evidence of significant deformation in the form of "pitting" of the cells of the 1.8m series of structures DDS/RDDS (Damped Detuned Structure/Rounded Damped Detuned Structure).…
Recent development in fabrication technology of planar two-dimensional (2D) materials has brought up possibilities of numerous novel applications. Our recent analysis has revealed that by definition of p-n junctions through appropriate…
Two-dimensional (2D) materials have become a fertile playground for the exploration and manipulation of novel collective electronic states. Recent experiments have unveiled a variety of robust 2D orders in highly-crystalline materials…
In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…
Pd-based electro-catalysts are a key component to improve the methanol oxidation reaction (MOR) kinetics from alcohol fuel cells. However, the performance of such catalysts is degraded over time. To understand the microstructural/atomic…
Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…
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…
Although their crystal structures are complex, all high temperature superconductors contain some crystal planes consisting of only Cu and O atoms in a square lattice. Superconductivity is believed to originate from strongly interacting…
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but…
Exploring high-efficiency and low-cost electrocatalysts is valuable for water-splitting technologies. Recently, Si-group compounds have attracted increasing attention in electrocatalysis, considering the abundant Si-group elements on Earth.…
In this paper, in discrete-event systems modeled by finite-state automata (FSAs), we show new thinking on the tools of detector and concurrent composition and derive two new algorithms for verifying strong periodic detectability (SPD)…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
Hydrogen is a promising energy carrier for replacing fossil fuels, and hydrogen production via hydrogen evolution reaction (HER) is an environmentally friendly option if electrocatalysts with low overpotentials and long-term stability are…
Quantization for CNN has shown significant progress with the intention of reducing the cost of computation and storage with low-bitwidth data representations. There are, however, no systematic studies on how an existing full-bitwidth…
Given a fixed $n\times d$ matrix $\mathbf{X}$, where $n\gg d$, we study the complexity of sampling from a distribution over all subsets of rows where the probability of a subset is proportional to the squared volume of the parallelepiped…
Virtual high throughput screening (VHTS) and machine learning (ML) have greatly accelerated the design of single-site transition-metal catalysts. VHTS of catalysts, however, is often accompanied with high calculation failure rate and wasted…
Non-adiabatic two-qubit gate proposals for trapped-ion systems offer superior performance and flexibility over adiabatic schemes at the cost of increased laser control requirements. Existing fast gate schemes are limited by single-qubit…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…