Related papers: Evolutionary approach for finding the atomic struc…

We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…

One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…

Ordered phases on curved substrates experience a complex interplay of ordering and intrinsic curvature, commonly producing frustration and singularities. This is an especially important issue in crystals as ever-smaller scale materials are…

DNA nanostructures with programmable shape and interactions can be used as building blocks for the self-assembly of crystalline materials with prescribed nanoscale features, holding a vast technological potential. Structural rigidity and…

The dynamics of active smectic liquid crystals confined on a spherical surface is explored through an active phase field crystal model. Starting from an initially randomly perturbed isotropic phase, several types of topological defects are…

Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…

We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…

This article proposes a topological method that extracts hierarchical structures of various amorphous solids. The method is based on the persistence diagram (PD), a mathematical tool for capturing shapes of multiscale data. The input to the…

Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…

We study irreversible dimer nucleation on top of terraces during epitaxial growth in one and two dimensions, for all values of the step-edge barrier. The problem is solved exactly by transforming it into a first passage problem for a random…

In order to study the unstable step motion on vicinal crystal surfaces we devise vicinal Cellular Automata. Each cell from the colony has value equal to its height in the vicinal, initially the steps are regularly distributed. Another array…

Biologists have long sought a way to explain how statistical properties of genetic sequences emerged and are maintained through evolution. On the one hand, non-random structures at different scales indicate a complex genome organisation. On…

Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…

Recently described stochastic models of protein evolution have demonstrated that the inclusion of structural information in addition to amino acid sequences leads to a more reliable estimation of evolutionary parameters. We present a…

We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full…

We approach the old-standing problem of vicinal crystal surfaces destabilized by step-down and step step-up currents from a unified modelling viewpoint with focus on both the initial and the intermediate stages of the instability. We…

The main statistical distributions applicable to the analysis of genome architecture and genome tracks are briefly discussed and critically assessed. Although the observed features in distributions of element lengths can be equally well…

The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…

A procedure for the construction and the classification of multilattices in arbitrary dimension is proposed. The algorithm allows to determine explicitly the location of the points of a multilattice given its space group, and to determine…

The problem of heterogeneous nucleation of second-phase in alloys in the vicinity of elastic defects is considered. The defect can be a dislocation line or a crack tip residing in a crystalline solid. We use the Ginzburg-Landau equation to…