相关论文: High-Throughput Computational-Experimental Screeni…
Simulations on self-propelling active cubes reveal interesting behaviors at both the individual and the collective level, emphasizing the importance of developing experimental analogs that allow to test these theoretical predictions. The…
Designing efficient, metal free, and in-expensive catalyst for electrochemical hydrogen evolution reaction (HER) is crucial for large scale clean and green energy production. Recently synthesized 1D Biphenylene nanoribbons (BPRs) display…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…
Molybdenum Disulfide (MoS$_2$) has been recognized as a potential substitution of Platinum (Pt) for electrochemical hydrogen evolution reaction (HER). However, the broad adoption of MoS$_2$ is hindered by its limited number of active sites…
Two-dimensional (2D) layered nanomaterials heterostructures, arising from the combination of 2D materials with other low-dimensional species, feature large surface area to volume ratio, which provides a high density of active sites for…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We developed a 2-mm-thick CdTe double-sided strip detector (CdTe-DSD) with a 250 um strip pitch, which has high spatial resolution with a uniform large imaging area of 10 cm$^2$ and high energy resolution with high detection efficiency in…
Chemical vapor deposition (CVD) has been established as a versatile route for the large-scale synthesis of transition metal dichalcogenides, such as tungsten disulfide (WS2). Yet, the role of the precursor composition on the efficiency of…
We propose a novel charge sensing concept for high-pressure Time Projection Chamber (TPC) to search for Neutrinoless Double-Beta Decay (NLDBD) with ton-scale isotope mass and beyond. A meter-sized plane, tiled with an array of CMOS…
Among these, D-peptides are resistant to proteolysis, exhibit greater in vivo stability, and are easier to synthesize. Despite advances in deep learning for peptide discovery, the scarcity of natural D-protein data limits the transfer of…
We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regression (GPR) calculator. Our test calculations demonstrate that…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
Zeolites are important for industrial catalytic processes involving organic molecules. Understanding molecular reaction mechanisms within the confined nanoporous environment can guide the selection of pore topologies, material compositions,…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
High-power impulse magnetron sputtering (HiPIMS) offers considerable control over ion energy and flux, making it invaluable for tailoring the microstructure and properties of advanced functional coatings. However, compared to conventional…
The production of prompt D$^{0}$, D$^{+}$, and D$^{*+}$ mesons was measured at midrapidity (|y|< 0.5) in Pb-Pb collisions at the centre-of-mass energy per nucleon-nucleon pair $\sqrt{s_{\rm NN}}$ = 5.02 TeV with the ALICE detector at the…
We study the applicability of the Hammett-inspired product (HIP) Ansatz to model relative substrate binding within homogenous organometallic catalysis, assigning $\sigma$ and $\rho$ to ligands and metals, respectively. Implementing an…
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…