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Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
We propose and test stable algorithms for the reconstruction of the internal conductivity of a biological object using acousto-electric measurements. Namely, the conventional impedance tomography scheme is supplemented by scanning the…
Cellular Electron Cryo-Tomography (CECT) is a powerful imaging technique for the 3D visualization of cellular structure and organization at submolecular resolution. It enables analyzing the native structures of macromolecular complexes and…
Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…
Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification and embedding tasks on atomic structures. It was generally…
Galvanic replacement reactions on metal nanoparticles are often used for the preparation of hollow nanostructures with tunable porosity and chemical composition, leading to tailored optical and catalytic properties. However, the precise…
The standard technique for sub-pixel estimation of atom positions from atomic resolution scanning transmission electron microscopy images relies on fitting intensity maxima or minima with a two-dimensional Gaussian function. While this is a…
Hyperspectral neutron tomography is an effective method for analyzing crystalline material samples with complex compositions in a non-destructive manner. Since the counts in the hyperspectral neutron radiographs directly depend on the…
A practical method utilising three-dimensional image pattern matching is proposed which, in principle, is capable of unambiguous determination of the types and positions of atoms in small molecules from defocus series collected at only a…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
The robust approach for real-time analysis of the scanning transmission electron microscopy (STEM) data streams, based on the ensemble learning and iterative training (ELIT) of deep convolutional neural networks, is implemented on an…
While offering unprecedented resolution of atomic and electronic structure, Scanning Probe Microscopy techniques have found greater challenges in providing reliable electrostatic characterization at the same scale. In this work, we…
Atom probe tomography (APT) is often quoted to provide "atomic-scale" analysis of materials in three dimensions. Despite efforts to quantify APT's spatial resolution, misunderstanding remain regarding its true spatial performance. If the…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Discovering the 3D atomic structure of molecules such as proteins and viruses is a fundamental research problem in biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising vision-based technique for structure estimation which…
Electrical tomography techniques have been widely employed for multiphase-flow monitoring owing to their non invasive nature, intrinsic safety, and low cost. Nevertheless, conventional reconstructions struggle to capture fine details, which…
Electrical Impedance Tomography (EIT) is widely applied in medical diagnosis, industrial inspection, and environmental monitoring. Combining the physical principles of the imaging system with the advantages of data-driven deep learning…