Related papers: Unassigned distance geometry and the Buckminsterfu…
We demonstrate the realization of large, fully loaded, arbitrarily-shaped three-dimensional arrays of single atoms. Using holographic methods and real-time, atom-by-atom, plane-by-plane assembly, we engineer atomic structures with up to 72…
The simulation of physical phenomena with computer models relies on the estimation of physical and/or numerical parameters calibrated to fit experimental data. The approximations within the computer model and the errors in the measurements…
Poincar\'e's Polyhedron Theorem is a widely known valuable tool in constructing manifolds endowed with a prescribed geometric structure. It is one of the few criteria providing discreteness of groups of isometries. This work contains a…
The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…
Protein function is executed at the molecular surface, where shape and chemistry act together to govern interaction. Yet most comparison methods treat these aspects separately, privileging either global fold or local descriptors and missing…
Buckminsterfullerene, C60 , is the largest molecule observed to date in interstellar and circumstellar environments. The mechanism of formation of this molecule is actively debated. Despite targeted searches in primitive carbonaceous…
Proteins are linear chain molecules that play a central role in life and health. Protein native state folds are modular assemblies of space-filling building blocks of {\alpha}-helices, \{beta}-sheets and tight turns. Here we deduce the…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
Super-resolution imaging based on single molecule localization allows accessing nanometric-scale information in biological samples with high precision. However, complete measurements including molecule orientation are still challenging.…
Assembling clusters on surfaces has emerged as a novel way to grow thin films with targeted properties. In particular, it has been proposed from experimental findings that fullerenes deposited on surfaces could give rise to thin films…
We have developed an extended distance matrix approach to study the molecular geometric configuration through spectral decomposition. It is shown that the positions of all atoms in the eigen-space can be specified precisely by their…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Optically trapped mixed-species single atom arrays with arbitrary geometries are an attractive and promising platform for various applications, because tunable quantum systems with multiple components provide extra degrees of freedom for…
The biological activity and functional specificity of proteins depend on their native three-dimensional structures determined by inter- and intra-molecular interactions. In this paper, we investigate the geometrical factor of protein…
Many researches have been working on the protein folding problem from more than half century. Protein folding is indeed one of the major unsolved problems in science. In this work, we discuss a model for the simulation of protein…
Statistical methodology is proposed for comparing unlabeled marked point sets, with an application to aligning steroid molecules in chemoinformatics. Methods from statistical shape analysis are combined with techniques for predicting random…
Organic molecules are widely present in the dense interstellar medium, and many have been synthesized in the laboratory on Earth under the conditions typical for an interstellar environment. Until now, however, only relatively small…