相关论文: Detecting stable adsorbates of (1S)-camphor on Cu(…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit…
While molecular quasar absorption systems provide unique probes of the physical and chemical properties of the gas as well as original constraints on fundamental physics and cosmology, their detection remains challenging. Here we present…
(Abridged) We present a systematic investigation of physical conditions and elemental abundances in four optically thick Lyman-limit systems (LLSs) at $z=0.36-0.6$ discovered within the Cosmic Ultraviolet Baryon Survey (CUBS). CUBS LLSs…
The conformational mobility of organic molecules defined as a variability of practically accessible conformers plays a critical role in determining electronic, chemical, and physical properties within computational methods. At the same…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
Bayesian Optimization (BO) is a sample-efficient black-box optimizer commonly used in search spaces where hyperparameters are independent. However, in many practical AutoML scenarios, there will be dependencies among hyperparameters,…
As the second work in a series of papers aiming to detect absorption systems in the quasar spectra of the Baryon Oscillation Spectroscopic Survey, we continue the analysis of Paper I by expanding the quasar sample to those quasars with…
We have assembled absorption systems by visually identifying $C~IV\lambda\lambda1548,1551$ absorption doublets in the quasar spectra of the Baryon Oscillation Spectroscopic Survey (BOSS) one by one. This paper is the first of the series…
X-ray absorption spectroscopy (XAS) is a well-established method for in-depth characterization of the electronic structure due to its sensitivity to the local coordination and electronic states of the active ions. In practice hundreds of…
Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches employ high-throughput sampling and focus on reducing the…
We present composite spectra constructed from a sample of 242,150 Lyman-alpha (Lya) forest absorbers at redshifts 2.4<z<3.1 identified in quasar spectra from the Baryon Oscillation Spectroscopic Survey (BOSS) as part of Data Release 9 of…
Most state-of-the-art object detection systems follow an anchor-based diagram. Anchor boxes are densely proposed over the images and the network is trained to predict the boxes position offset as well as the classification confidence.…
We revisit the densest binary sphere packings (DBSP) under the periodic boundary conditions and present an updated phase diagram, including newly found 12 putative densest structures over the $x - \alpha$ plane, where $x$ is the relative…
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). A large variety of…
Using scanning tunneling microscopy at low temperatures we investigated the adsorbate system Cu(111)-Cs for various cesium coverages. At low coverages we observe a hexagonally ordered Cs adsorption layer with a mutual adsorbate distance of…