相关论文: Detecting stable adsorbates of (1S)-camphor on Cu(…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
This paper presents a method called sampling-computation-optimization (SCO) to design batch Bayesian optimization. SCO does not construct new high-dimensional acquisition functions but samples from the existing one-site acquisition function…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
Coagulation-flocculation of pollutants and chelation of heavy metal ions are two widely used techniques in wastewater purification. Despite the differences between their respective mechanisms and inherent length scales, they bear much…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…
Generative modeling of crystal structures is significantly challenged by the complexity of input data, which constrains the ability of these models to explore and discover novel crystals. This complexity often confines de novo design…
High-order implicit shock tracking is a new class of numerical methods to approximate solutions of conservation laws with non-smooth features. These methods align elements of the computational mesh with non-smooth features to represent them…
Robust grasping is a major, and still unsolved, problem in robotics. Information about the 3D shape of an object can be obtained either from prior knowledge (e.g., accurate models of known objects or approximate models of familiar objects)…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
A well-known diagnostic imaging modality, termed ultrasound tomography, was quickly developed for the detection of very small tumors whose sizes are smaller than the wavelength of the incident pressure wave without ionizing radiation,…
We present a new method for probing the physical conditions and metal enrichment of the Intergalactic Medium: the composite spectrum of Ly-alpha forest absorbers. We apply this technique to a sample of 9480 Ly-alpha absorbers with redshift…
The Spherical Fourier-Bessel (SFB) basis, in separating the angular and radial modes of the power spectrum, permits a targeted identification and mitigation of systematics in clustering surveys while retaining more cosmological signal than…
The problem of tracking the source of a passive scalar in a turbulent flow is relevant to flying insect behavior and several other applications. Extensive previous work has shown that certain Bayesian strategies, such as "infotaxis," can be…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…