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When a droplet containing a concentrated suspension evaporates in a dry environment, a layer often forms at the interface accumulating non-volatile material. Such a "skin layer" experiences strong stresses and eventually turns mechanically…

An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…

Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…

Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…

Plastic deformation of most crystalline materials is due to the motion of lattice dislocations. Therefore, the simulation of the interaction and dynamics of these defects has become state-of-the-art method to study work hardening, size…

Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…

Accurate and fast calculations of localized surface plasmon resonances (LSPR) in metallic nanoparticles is essential for applications in sensing, nano-optics, and energy harvesting. Although full-wave numerical techniques such as the…

Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…

First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase transitions, which are common in ferroelectrics,…

Phase-shifting structured illumination is a powerful technique used across diverse imaging modalities, including 3D surface measurement, quantitative phase imaging, and super-resolution microscopy. However, conventional implementations…

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…

First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…

The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…

Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…

The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…

The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…

Much of a protoplanetary disk is thermally controlled by irradiation from the central star. Such a disk, long thought to have a smoothly flaring shape, is unstable to the so-called 'irradiation instability'. But what's the outcome of such…

In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…