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Motivated by applications in social and biological network analysis, we introduce a new form of agnostic clustering termed~\emph{motif correlation clustering}, which aims to minimize the cost of clustering errors associated with both edges…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological…
Two-dimensional layered semiconductor black phosphorus (BP), a promising pressure induced Dirac system as predicted by band structure calculations, has been studied by $^{31}$P-nuclear magnetic resonance. Band calculations have been also…
Many theories beyond the Standard Model of particle physics predict the existence of axionlike particles (ALPs) that mix with photons in the presence of a magnetic field. One prominent indirect method of searching for ALPs is to look for…
Elucidating the physics of a concentrated suspension of ring polymers, or of an ensemble of ring polymers in a complex environment, is an important outstanding question in polymer physics. Many of the characteristic features of these…
We focus on polymer-grafted nanoparticles (PGNP). A PGNP is composed of two different layers: the hard core of a nanoparticle and the soft corona of grafted polymers on the surface. It is predicted that PGNPs with these two distinct layers…
According to microscopic calculations with antisymmetrized molecular dynamics, we studied cluster features in stable and unstable nuclei. A variety of structure was found in stable and unstable nuclei in the $p$-shell and $sd$-shell…
Patchy nanocubes are intriguing materials with simple shapes and space-filling and multidirectional bonding properties. Previous studies have revealed various mesoscopic structures such as colloidal crystals in the solid regime and rod-like…
Using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
The objective of this paper is to help shedding some light on the nature and the properties of the cold structures formed via thermal instability in the magnetized atomic interstellar medium. To this end, we searched for clumps formed in…
Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…
Perturbing fluids of neutrons and protons (nuclear matter) may lead, as the most catastrophic effect, to the rearrangement of the fluid into clusters of nucleons. A similar process may occur in a single atomic nucleus undergoing a violent…
The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…