Related papers: Classification and enumeration of solid-solid phas…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…
Leveraging scanning tunneling microscopy (STM) for atomic-scale fabrication has led to many advancements such as the creation of atomic electron-spin qubit structures on surfaces. However, the time-consuming and tedious nature of this…
A crystalline topological phase is a topological phase with spatial symmetries. In this work, we give a very general physical picture of such phases: a topological phase with spatial symmetry $G$ (with internal symmetry $G_{\mathrm{int}}…
Graph transformation systems have the potential to be realistic models of chemistry, provided a comprehensive collection of reaction rules can be extracted from the body of chemical knowledge. A first key step for rule learning is the…
Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…
To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is…
We present a new method for time series clustering which we call the Hierarchical Spectral Merger (HSM) method. This procedure is based on the spectral theory of time series and identifies series that share similar oscillations or…
Data replication is used in distributed systems to maintain up-to-date copies of shared data across multiple computers in a network. However, despite decades of research, algorithms for achieving consistency in replicated systems are still…
This paper introduces a multi-timescale stochastic programming framework designed to address decision-making challenges in power systems, particularly those with high renewable energy penetration. The framework models interactions across…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
This paper transfers the concept of moment matching to nonlinear structural systems and further provides a simulation-free reduction scheme for such nonlinear second-order models. After first presenting the steady-state interpretation of…
Positive semidefinite matrix factorization (PSDMF) expresses each entry of a nonnegative matrix as the inner product of two positive semidefinite (psd) matrices. When all these psd matrices are constrained to be diagonal, this model is…
We investigate a novel class of topological superconducting phases protected by exact fermion-parity symmetry and average crystalline symmetries. These phases belong to the broader class of average crystalline symmetry-protected topological…
In a recent paper, Klaere et al. modeled the impact of substitutions on arbitrary branches of a phylogenetic tree on an alignment site by the so-called One Step Mutation (OSM) matrix. By utilizing the concept of the OSM matrix for the…
Neurons perform computations, and convey the results of those computations through the statistical structure of their output spike trains. Here we present a practical method, grounded in the information-theoretic analysis of prediction, for…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
While biological crystallization processes have been studied on the microscale extensively, models addressing the mesoscale aspects of such phenomena are rare. In this work, we investigate whether the phase-field theory developed in…