Related papers: SAMPLE: Surface structure search enabled by coarse…
We present a semianalytical method for designing meta-atoms in multilayered metasurfaces (MSs), relying on a rigorous model developed for multielement metagratings. Notably, this model properly accounts for near-field coupling effects,…
We present a frame-invariant method for detecting coherent structures from Lagrangian flow trajectories that can be sparse in number, as is the case in many fluid mechanics applications of practical interest. The method, based on principles…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
Multiplexed immunofluorescence provides an unprecedented opportunity for studying specific cell-to-cell and cell microenvironment interactions. We employ graph neural networks to combine features obtained from tissue morphology with…
Causal discovery can be a powerful tool for investigating causality when a system can be observed but is inaccessible to experiments in practice. Despite this, it is rarely used in any scientific or medical fields. One of the major hurdles…
Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
Identifying the atomic structure of organic-inorganic interfaces is challenging with our current research tools. Interpreting the structure of complex molecular adsorbates from microscopy images can be difficult, and using atomistic…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
In studying the predictability of emergent phenomena in complex systems, Israeli & Goldenfeld (Phys. Rev. Lett., 2004; Phys. Rev. E, 2006) showed how to coarse-grain (elementary) cellular automata (CA). Their algorithm for finding…
We investigate graphene and graphene layers on different substrates by monochromatic and white-light confocal Rayleigh scattering microscopy. The image contrast depends sensitively on the dielectric properties of the sample as well as the…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
We study the effect of the presence of a regular substrate pattern on the irreversible adsorption of nanosized and colloid particles. Deposition of disks of radius $r_0$ is considered, with the allowed regions for their center attachment at…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
We address the problem of Bayesian structure learning for domains with hundreds of variables by employing non-parametric bootstrap, recursively. We propose a method that covers both model averaging and model selection in the same framework.…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
Finding coarse representations of large graphs is an important computational problem in the fields of scientific computing, large scale graph partitioning, and the reduction of geometric meshes. Of particular interest in all of these fields…
This work introduces a scaffolding framework to compactly parametrise solid structures with conforming NURBS elements for isogeometric analysis. A novel formulation introduces a topological, geometrical and parametric subdivision of the…