Related papers: Crystallographic Refinement using Non-Spherical Fo…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
Nonlinear processes lie at the heart of many technologies such as frequency converters and entangled photon sources. Historically, observation and manipulation of these processes, for instance through nanostructures, has been limited to…
Atomic form factors are widely used for the characterization of targets and specimens, from crystallography to biology. By using recent mathematical results, here we derive an analytical expression for the atomic form factor within the…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
We consider a non-spherical colloidal particle immersed in a fluid close to its critical point. The temperature dependence of the corresponding order parameter profile is calculated explicitly. We perform a systematic expansion of the order…
Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…
Non-linear photonic crystals can be used to provide phase-matching for frequency conversion in optically isotropic materials. The phase-matching mechanism proposed here is a combination of form birefringence and phase velocity dispersion in…
Generative models trained on public databases of protein structures, most of which have been determined by X-ray crystallography, now provide powerful priors for structure prediction. However, they are not readily conditioned on the…
We calculate Sudakov-type form factors for isolated spin-1/2 particles (fermions) entering non-Abelian gauge-field systems. We consider both the on- and the off-mass-shell case using a methodology which rests on a worldline casting of field…
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…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
We numerically simulate the uniform athermal shearing of bidisperse, frictionless, two dimensional spherocylinders and three dimensional prolate ellipsoids. We focus on the orientational ordering of particles as an asphericity parameter…
A nonlinear analysis of high-frequency thickness-shear vibrations of AT-cut quartz crystal plates is presented with the two-dimensional finite element method. We expanded both kinematic and constitutive nonlinear Mindlin plate equations and…
We demonstrate an enhancement of the plane wave expansion method treating two-dimensional photonic crystals by applying Fourier factorization with generally elliptic polarization bases. By studying three examples of periodically arranged…
Formula for calculating the atomic scattering factor for spherical x-ray waves is derived and used to solve the near field effects problem in X-ray Fluorescence Holography theory. A rigorous formalism to calculate the X-ray fluorescence…
We show that the nonlinear interactions between x rays and longer wavelengths in crystals depend strongly on the band structure and related properties. Consequently, these types of interactions can be used as a powerful probe for…
We present a morphological analysis of atom probe data of nanoscale microstructural features, using methods developed by the astrophysics community to describe the shape of superclusters of galaxies. We describe second-phase regions using…
Order parameters based on spherical harmonics and Fourier coefficients already play a significant role in condensed matter research in the context of systems of spherical or point particles. Here, we extend these types of order parameter to…
Nonlinear optical generation from a crystalline material can reveal the symmetries of both its lattice structure and underlying ordered electronic phases and can therefore be exploited as a complementary technique to diffraction based…
Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial to derive design rules for optimized and reliable third generation solar cell fabrication. For this purpose, a Phase-Field (PF)…