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X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
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…
Distance geometry is the study of the arrangements of points in space using only the mutual distances between them. The basic idea in this letter is to use distance geometry for thermodynamics studies of small clusters in the microcanonical…
The rotational constant parametrizes the relative spacing between a molecule's rotational energy levels. It depends on the molecule's classical moments of inertia, which, in all studies, are expressed by treating the constituent nuclei as…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
Exact expressions for probability densities of conjugate pair separation in euclidean isometries are obtained, for the cosmic crystallography.These are the theoretical counterparts of the mean histograms arising from computer simulation of…
The Bose-Einstein condensation of correlated atoms in a trap is studied by examining the effect of inter-particle correlations to one-body properties of atomic systems at zero temperature using a simplified formula for the correlated two…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
In order to reveal the atomic level structure of liquid carbon tetrabromide, a new synchrotron x-ray diffraction measurement, over a wide momentum transfer (Q-)range, has been performed. These x-ray data have been interpreted together with…
We study the ground-state correlations between two atoms in a two-dimensional isotropic harmonic trap. We consider a finite-range soft-core interaction that can be applied to simulate various atomic systems. We provide detailed results on…
Using a scanning tunneling microscope or mechanically controllable break junctions it has been shown that it is possible to control the formation of a wire made of single gold atoms. In these experiments an interatomic distance between…
Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
We describe a diffraction microscopy technique based on refractive optics to study structural variations in crystals. The X-ray beam diffracted by a crystal was magnified by beryllium parabolic refractive lenses on a 2D X-ray camera. The…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
X-ray crystallography (XC) is an experimental technique used to determine three-dimensional crystalline structures. The acquired data in XC, called diffraction patterns, is the Fourier magnitudes of the unknown crystalline structure. To…