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Point configurations have been widely used as model systems in condensed matter physics, materials science and biology. Statistical descriptors such as the $n$-body distribution function $g_n$ is usually employed to characterize the point…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Eficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The proliferation of approaches, as well as…
We designed ordered and disordered silicon (Si) nanowire structures and analyzed their optical performance using the finite-difference time-domain (FDTD) technique. We studied the orderness of nanowire structures by calculating scalar…
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…
Currently, our general approach to retrieving molecular structures from ultrafast gas-phase diffraction heavily relies on complex ab initio electronic or vibrational excited state simulations to make conclusive interpretations. Without such…
This paper presents a modeling framework---mathematical model and computational framework---to study the response of a plastic material due to the presence and transport of a chemical species in the host material. Such a modeling framework…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
We present a pair distribution function (PDF) analysis from neutron diffraction data of the Ni$_{1-x}$V$_x$ alloy in the Ni-rich regime. Such structural study aims to clarify the origin of the magnetic inhomogeneities associated with the…
The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…
Many inverse problems are ill-posed and need to be complemented by prior information that restricts the class of admissible models. Bayesian approaches encode this information as prior distributions that impose generic properties on the…
The physics of ferroelectric domain walls is explored using the Bayesian inference analysis of atomically resolved STEM data. We demonstrate that domain wall profile shapes are ultimately sensitive to the nature of the order parameter in…
The effect of structural disorder on the stress response inside three dimensional particle assemblies is studied using computer simulations of frictionless sphere packings. Upon applying a localised, perturbative force within the packings,…
The microscopic structure of two amorphous materials with extreme nonlinear optical properties has been studied. One of these materials exhibits second harmonic generation, while another material of similar molecular structure emits…
Disordered nanostructures with correlations on the scale of visible wavelengths can show angle-independent structural colors. These materials could replace dyes in some applications because the color is tunable and resists photobleaching.…
The short and intense pulses of the new X-ray free electron lasers, now operational or under construction, may make possible diffraction experiments on single molecule-sized objects with high resolution, before radiation damage destroys the…
We consider numerical solution of elliptic problems with heterogeneous diffusion coefficients containing thin highly conductive structures. Such problems arise e.g. in fractured porous media, reinforced materials, and electric circuits. The…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…
Real-life man-made objects often exhibit strong and easily-identifiable structure, as a direct result of their design or their intended functionality. Structure typically appears in the form of individual parts and their arrangement.…
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…