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By using phase retrieval, Bragg Coherent Diffractive Imaging (BCDI) allows tracking of three-dimensional displacement fields inside individual nanocrystals. Nevertheless, in the presence of significant (1% and higher) strains, such as in…
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…
The characterization of nanostructured surfaces with sensitivity in the sub-nm range is of high importance for the development of current and next generation integrated electronic circuits. Modern transistor architectures for e.g. FinFETs…
The real-world implementation of materials prediction algorithms remains limited by persistent characterization bottlenecks in materials discovery, where photon-based probe techniques (e.g., XRD or Raman) impose long acquisition times and…
Diffusion-based watermarking methods embed verifiable marks by manipulating the initial noise or the reverse diffusion trajectory. However, these methods share a critical assumption: verification can succeed only if the diffusion trajectory…
We propose an efficient algorithm to analyze $3D$ atomic resolution crystal images based on a fast $3D$ synchrosqueezed wave packet transform. The proposed algorithm can automatically extract microscopic information from $3D$ atomic…
Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…
Crystal plasticity models connect macroscopic deformation with the physics of microscale slip in polycrystalline materials. These models can be calibrated using global stress-strain curves, but the resulting parametrization is often not…
The need to analyze the available large synoptic multi-band surveys drives the development of new data-analysis methods. Photometric redshift estimation is one field of application where such new methods improved the results, substantially.…
Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…
Fast and accurate prediction of optimal crystal structure, topology, and microstructures is important for accelerating the design and discovery of new materials. A challenge lies in the exorbitantly large structural and compositional space…
Iterative phase retrieval algorithms typically employ projections onto constraint subspaces to recover the unknown phases in the Fourier transform of an image, or, in the case of x-ray crystallography, the electron density of a molecule.…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
X-ray Ptychography is an advanced computational microscopy technique which is delivering exceptionally detailed quantitative imaging of biological and nanotechnology specimens. However coarse parametrisation in propagation distance,…
X-ray fluorescence spectroscopy (XRF) plays an important role for elemental analysis in a wide range of scientific fields, especially in cultural heritage. XRF imaging, which uses a raster scan to acquire spectra across artworks, provides…
Sub-angstrom spatial resolution of electron density coupled with sub-femtosecond temporal resolution is required to directly observe the dynamics of the electronic structure of a molecule after photoinitiation or some other ultrafast…
Knowledge gained through X-ray crystallography fostered structural determination of materials and greatly facilitated the development of modern science and technology in the past century. Atomic details of sample structures is achievable by…
Cryo-Electron Tomography (cryo-ET) is a 3D imaging technology that enables the visualization of subcellular structures in situ at near-atomic resolution. Cellular cryo-ET images help in resolving the structures of macromolecules and…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend this method to predict the crystal structure of polymers by…