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X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge…
Accurate and computationally efficient modeling of systems of interacting electrons is an outstanding problem in theoretical and computational materials science. For materials where strong electronic interactions are primarily of a…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
This work develops and analyzes a novel fractional-order chemostat system (FOCS) with a Caputo fractional derivative (CFD) featuring a sliding memory window and periodic boundary conditions (PBCs), designed to model microbial pollutant…
We present initial results from the Cosmic Ultraviolet Baryon Survey (CUBS). CUBS is designed to map diffuse baryonic structures at redshift z<~1 using absorption-line spectroscopy of 15 UV-bright QSOs with matching deep galaxy survey data.…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
High throughput screening of compounds (chemicals) is an essential part of drug discovery [7], involving thousands to millions of compounds, with the purpose of identifying candidate hits. Most statistical tools, including the industry…
This paper presents the novel approach towards table structure recognition by leveraging the guided anchors. The concept differs from current state-of-the-art approaches for table structure recognition that naively apply object detection…
Bayesian optimization has been successfully applied to optimize black-box functions where the number of evaluations is severely limited. However, in many real-world applications, it is hard or impossible to know in advance which designs are…
In oversampled adaptive sensing (OAS), noisy measurements are collected in multiple subframes. The sensing basis in each subframe is adapted according to some posterior information exploited from previous measurements. The framework is…
In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires…
Exploring the possibility that fundamental constants of Nature might vary temporally or spatially constitutes one of the key science drivers for the European Southern Observatory's ESPRESSO spectrograph on the VLT and for the HIRES…
This article reviews the two major recent developments that significantly improved cosmological measurements of fundamental constants derived from high resolution quasar spectroscopy. The first one is the deployment of astronomical Laser…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
High resolution spectra of quasar absorption systems provide the best constraints on temporal or spatial changes of fundamental constants in the early universe. An important systematic that has never before been quantified concerns model…
The Baryon Oscillation Spectroscopic Survey (BOSS) is designed to measure the scale of baryon acoustic oscillations (BAO) in the clustering of matter over a larger volume than the combined efforts of all previous spectroscopic surveys of…
The widely-accepted intuition that the important properties of solids are determined by a few key variables underpins many methods in physics. Though this reductionist paradigm is applicable in many physical problems, its utility can be…
In discrete-variable black-box optimization, the number of candidate solutions grows combinatorially, while each evaluation is often expensive. Therefore, it is important to identify promising solutions efficiently within a limited number…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
An experimental search for variation in the fundamental coupling constants is strongly motivated by modern high-energy physics theories. Comparison of quasar absorption line spectra with laboratory spectra provides a sensitive probe for…