Related papers: Protocol for Clustering 4DSTEM Data for Phase Diff…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
The local structure of the AgPbmSbTem+2 series of thermoelectric materials has been studied using the atomic pair distribution function (PDF) method. Three candidate-models were attempted for the structure of this class of materials using…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Functional properties of transition-metal oxides strongly depend on crystallographic defects. In transition-metal-oxide electrocatalysts such as SrIrO3 (SIO), crystallographic lattice deviations can affect ionic diffusion and adsorbate…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
Physical vapor deposition can be used to prepare highly stable organic glass systems where the molecules show orientational and translational ordering at the nanoscale. We have used low-dose four-dimensional scanning transmission electron…
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…
In several recent papers new gene-detection algorithms were proposed for detecting protein-coding regions without requiring learning dataset of already known genes. The fact that unsupervised gene-detection is possible closely connected to…
Phase-change materials of the (GeTe)n (Sb2Te3) (GST) system are of high relevance in memory storage and energy conversion applications due to their fast-switching speed, high data retention, and tunable properties. Here, we report on a fast…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
We propose a new approach for clustering DNA features using array CGH data from multiple tumor samples. We distinguish data-collapsing: joining contiguous DNA clones or probes with extremely similar data into regions, from clustering:…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
Crystalline materials used in technological applications are often complex assemblies composed of multiple phases and differently oriented grains. Robust identification of the phases and orientation relationships from these samples is…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Ultrafast electron diffraction/microscopy technique enables us to investigate the nonequilibrium dynamics of crystal structures in the femtosecond-nanosecond time domain. However, the electron diffraction intensities are in general…
Due to their unique optical and electronic functionalities, chalcogenide glasses are materials of choice for numerous microelectronic and photonic devices. However, to extend the range of compositions and applications, profound knowledge…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Studying particle-laden flows is essential to understand diverse physical processes such as rain formation in clouds, pathogen transmission, and pollutant dispersal. Distinct clustering patterns are formed in such flows with particles of…
The dynamical arrest of gels is the consequence of a well defined structural phase transition, leading to the formation of a spanning cluster of bonded particles. The dynamical glass transition, instead, is not accompanied by any clear…