Related papers: A Computational Study for Screening High-Selectivi…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…
We investigate the integration of Al2O3 high-k dielectric on two-dimensional (2D) crystals of boron nitride (BN) and molybdenum disulfide (MoS2) by atomic layer deposition (ALD). We demonstrate the feasibility of direct ALD growth with…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
We investigate the static and dynamic behaviors of a Br adlayer electrochemically deposited onto single-crystal Ag(100) using an off-lattice model of the adlayer. Unlike previous studies using a lattice-gas model, the off-lattice model…
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…
The formation of ordered phases of dimethyl-disulfide on the Au(111) surface has been investigated by means of Low-Energy Electron Diffraction (LEED), X-ray Photoemission Spectroscopy (XPS), and state-of-the-art Density Functional Theory…
Atomic layer deposition (ALD) provides a promising approach for deposition of ultrathin low-defect-density tunnel barriers, and it has been implemented in a high-vacuum magnetron sputtering system for in situ deposition of ALD-Al2O3 tunnel…
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of…
Adversarial examples present significant challenges to the security of Deep Neural Network (DNN) applications. Specifically, there are patch-based and texture-based attacks that are usually used to craft physical-world adversarial examples,…
Silicon (Si) donors in GaAs have been the topic of extensive studies since Si is the most common and well understood n-type dopant in III-V semiconductor devices and substrates. The indirect bandgap of AlAs compared to the direct one of…
Anatomical landmark detection (ALD) from a medical image is crucial for a wide array of clinical applications. While existing methods achieve quite some success in ALD, they often struggle to balance global context with computational…
Tritium permeation into and through materials poses a critical challenge for the development of nuclear fusion reactors. Minimizing tritium permeation is essential for the safe and efficient use of available fuel supplies. In this work, we…
Following significant progress in the visualization and characterization of Majorana end modes in hybrid systems of semiconducting nanowires and superconducting islands, much attention is devoted to the investigation of the electronic…
This study aims to elucidate the adsorption and surface chemistry of N-methylaniline (NMA) on Pt(111), using it as a model molecule to probe the activation mechanisms of aromatic amines on catalytic surfaces. Through a combination of…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…
Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…