Related papers: Using Partial Structure R1 to Determine Small-Mole…
This paper demonstrates how pre-knowledge of a crystal structure, including the constituent fragments, the atomic connectivity, and the approximate bond lengths, etc., can be utilized in the partial-structure R1 (pR1) and the single-atom R1…
The concept of partial structure R1 (pR1) is a generalization of the concept of single atom R1 (sR1) (Zhang & Donahue, 2024). The hypothesis is that the deepest hole of a pR1 map determines the orientation and location of a missing…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
As originally designed [Zhang & Donahue (2024), Acta Cryst. A80, 2370248.], after one cycle of calculation, the single-atom R1 (sR1) method required a user to intelligently determine a partial structure to start the next cycle. In this…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
The diffraction technique is widely used in the determination of crystal structures and is one of the bases for the modern science and technology. All related structure determination methods are based on the assumption that perfect single…
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…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
Determining crystal structures from X-ray diffraction data is fundamental across diverse scientific fields, yet remains a significant challenge when data is limited to low resolution. While recent deep learning models have made…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
The crystalline structure of nuclear matter is investigated in the standard Skyrme model with massive pions. A semi-analytic method is developed to determine local minima of the static energy functional with respect to variations of both…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
The development of parallel supercomputers allows today the detailed study of the collapse and the fragmentation of prestellar cores with increasingly accurate numerical simulations. Thanks to the advances in sub-millimeter observations, a…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
Single particle cryo-electron microscopy has become a critical tool in structural biology over the last decade, able to achieve atomic scale resolution in three dimensional models from hundreds of thousands of (noisy) two-dimensional…
The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although atomistic simulations provide maximal detail, much of this information is…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…