Related papers: Quantitative chemical mapping at the atomic scale
Scattering measurements with incident linearly polarized $\gamma$ rays provide information on spins, parities, and $\gamma$-ray multipolarity mixing coefficients, and, therefore, on the nuclear matrix elements involved in the transitions.…
Scattering resonances play a central role in collision processes in physics and chemistry. They help building an intuitive understanding of the collision dynamics due to the spatial localization of the scattering wavefunctions. For…
Inelastic electron scattering by the adsorbate covered Pt(100) single crystal surface is studied by Disappearance Potential Spectroscopy and density of states (DOS) calculations. Two peculiar channels of elastic electron consumption are…
We examine x-ray scattering from an isolated organic molecule from the linear to nonlinear absorptiveregime. In the nonlinear regime, we explore the importance of both the elastic and inelastic channelsand observe the onset of nonlinear…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Neutrino-nucleus elastic scattering ($\nu {\rm A}_{el}$) provides a unique laboratory to study the quantum-mechanical (QM) coherency effects in electroweak interactions. The deviations of the cross-sections from those of completely coherent…
We demonstrate the abilities of elastic x-ray scattering to yield information on dense matter with multiple ion species and on the microscopic mixing in dense materials. Based on partial structure factors from ab initio simulations, a novel…
We report on a new experimental platform for the measurement of absolute scattering cross-sections. The target atoms are trapped in an optical dipole trap and are exposed to an incident particle beam. The exponential decay of the atom…
The multichannel generalization of the theory of spectral, scattering and decay control is presented. New universal algorithms of construction of complex quantum systems with given properties are suggested. Particularly, transformations of…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
Neutrino-nucleus elastic scattering provides a unique laboratory to study the quantum mechanical coherency effects in electroweak interactions, towards which several experimental programs are being actively pursued. We report results of our…
Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We…
Wave scattering in chaotic systems with a uniform energy loss (absorption) is considered. Within the random matrix approach we calculate exactly the energy correlation functions of different matrix elements of impedance or scattering…
The fundamental processes of absorption, stimulated and spontaneous emission, and elastic as well as inelastic scattering involving light and atoms, molecules, and nano-particles have been studied for decades using both classical and…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Chemical imaging provides information about the distribution of chemicals within a target. When combined with structural information about the target, in situ chemical imaging opens the door to applications ranging from tissue…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
The inclusive electromagnetic responses in the quasi-elastic region are calculated with a model which considers the terms of the cluster expansion containinga single correlation line. The validity of this model is studied by comparing, in…
In this work, we study the elastic scattering behavior of electron vortices when propagating through amorphous samples. We use a formulation of the multislice approach in cylindrical coordinates to theoretically investigate the…