相关论文: A novel approach for structure analysis of two-dim…
A coherent x-ray diffraction experiment was performed on an isolated colloidal crystal grain at the coherence beamline P10 at PETRA III. Using azimuthal rotation scans the three-dimensional (3D) scattered intensity in reciprocal space from…
Diffraction images with continuous rotation symmetry arise from amorphous systems, but also from regular crystals when investigated by powder diffraction. On the theoretical side, pinwheel patterns and their higher dimensional…
All materials are made from atoms arranged either in repeating (crystalline) or in random (amorphous) structures. Diffraction measurements probe average distances between atoms and/or planes of atoms. A transmission electron microscope in…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
A common way of speeding up powder diffraction measurements is the use of one or two dimensional detectors. This usually goes along with worse resolution and asymmetric peak profiles. In this work the influence of a straight linear detector…
This paper develops a novel framework for phase retrieval, a problem which arises in X-ray crystallography, diffraction imaging, astronomical imaging and many other applications. Our approach combines multiple structured illuminations…
Investigation of dynamic processes in cell biology very often relies on the observation in two dimensions of 3D biological processes. Consequently, the data are partial and statistical methods and models are required to recover the…
Recently, deep convolutional neural networks have shown good results for image recognition. In this paper, we use convolutional neural networks with a finder module, which discovers the important region for recognition and extracts that…
Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…
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…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
Coherent diffraction imaging enables the imaging of individual defects, such as dislocations or stacking faults, in materials.These defects and their surrounding elastic strain fields have a critical influence on the macroscopic properties…
In Bragg Coherent Diffraction Imaging (BCDI), Phase Retrieval of highly strained crystals is often challenging with standard iterative algorithms. This computational obstacle limits the potential of the technique as it precludes the…
Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials discovery. In this work, we introduce \emph{deCIFer}, an…
In powder diffraction data analysis, phase identification is the process of determining the crystalline phases in a sample using its characteristic Bragg peaks. For multiphasic spectra, we must also determine the relative weight fraction of…
Blind face restoration (BFR) is important while challenging. Prior works prefer to exploit GAN-based frameworks to tackle this task due to the balance of quality and efficiency. However, these methods suffer from poor stability and…
X-ray crystallography is a powerful tool to determine the protein 3D structure. However, it is time-consuming and expensive, and not all proteins can be successfully crystallized, particularly for membrane proteins. Although nuclear…
In single-particle cryo-electron microscopy (cryo-EM), the efficient determination of orientation parameters for 2D projection images poses a significant challenge yet is crucial for reconstructing 3D structures. This task is complicated by…
We present a combined X-ray and neutron diffraction, Raman spectroscopy, and 121Sb NMR studies of AgSbTe2, supported by first-principles calculations aiming to elucidate its crystal structure. While diffraction methods cannot unambiguously…