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Site occupancy models are routinely used to estimate the probability of species presence from either abundance or presence-absence data collected across sites with repeated sampling occasions. In the last two decades, a broad class of…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
We introduce ultrafast low-energy electron diffraction (ULEED) in backscattering for the study of structural dynamics at surfaces. Using a tip-based source of ultrashort electron pulses, we investigate the optically-driven transition…
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nakajima, J. Chem. Phys. \textbf{147}, 074110 (2017) ]. The…
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and ionic conductivity in oxide ceramics.…
Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically…
To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…
The effective permittivity dyadic of a composite material containing particulate constituent materials with one constituent having the ability to display the Pockels effect is computed, using an extended version of the…
The investigation of the static and dynamic structural properties of colloidal systems relies on techniques capable of atomic resolution in real space and femtosecond resolution in time. Recently, the cross-correlation function (CCF)…
We performed a thorough investigation of the drying dynamics of a charged colloidal dispersion drop in a confined geometry. We developed an original methodology based on Raman micro-spectroscopy to measure spatially-resolved colloids…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
Local fluctuations in the distribution of dopant atoms are a suspected cause of nanoscale electronic disorder or phase separation observed within the pnictide superconductors. Atom probe tomography results present the first direct…
We demonstrate the applicability of large-angle convergent-beam electron diffraction (LACBED) for Burgers vector determination in monoclinic $\beta$-Ga$_2$O$_3$. The inner product $g \cdot b$ in this non-orthogonal system can be evaluated…
Analysis of signal fluctuations of a locally fixed probe, caused by molecules diffusing under the probe, can be used to determine diffusion coefficients. Theoretical treatments so far have been limited to point-like particles or to…
Extensive simulations of a portable radiation detecting system have been performed in order to explore important performance parameters. The instrument consists of a stack of ten detecting layers made of pixelated Cadmium Telluride (CdTe)…
In this article we formulate and solve the problem of molecular beam diffraction when each molecule consists of two interacting bodies. Then, using our results, we present the diffraction patterns for various molecular sizes employing the…
We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…
We study the inverse problem of localization (imaging) of a laser beam from measurements of the intensity of light scattered off-axis by a Poisson cloud of small particles. Starting from the wave equation, we analyze the microscopic…
Recent first-principles electron-phonon scattering calculations of heavily-doped semiconductors suggest that a simple DOS scattering model, wherein the electronic scattering rates are assumed to be proportional to the density-of-states,…
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of…