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We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…
In space applications, space charge inside dielectric materials can lead to unwanted phenomena such as breakdown and electrostatic discharge. To prevent such incidents, the pulsed electroacoustic (PEA) device is employed to measure the…
Doppler Broadening (DB) of annihilation radiation is a well-established technique within Positron Annihilation Spectroscopy (PAS), used for probing the electronic structure of materials. The analysis of DB experimental data relies on gamma…
Exploiting the information provided by electron energy-loss spectroscopy (EELS) requires reliable access to the low-loss region where the zero-loss peak (ZLP) often overwhelms the contributions associated to inelastic scatterings off the…
High-Resolution Electron Backscatter Diffraction (HR-EBSD) has advanced rapidly in recent years, significantly improving elastic strain measurements and dislocation density evaluation with submicron spatial resolution. To achieve better…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…
Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive information about the system in question. For complex many-body…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
Phonon resistance from dislocation scattering is often divided into short-range core interactions and long-range strain field interactions. Using electron energy-loss spectroscopy on a GaN dislocation, we report observations of vibrational…
We compare the Frequency-Resolved Frozen Phonon Multislice (FRFPMS) method, introduced in Phys. Rev. Lett. 124, 025501 (2020), with other theoretical approaches used to account for the inelastic scattering of high energy electrons, namely…
Split-pulse x-ray photon correlation spectroscopy has been proposed as one of the unique capabilities made possible with the x-ray free electron lasers. It enables characterization of atomic scale structural dynamics that dictates the…
The integration of artificial intelligence (AI) into pathology is advancing precision medicine by improving diagnosis, treatment planning, and patient outcomes. Digitised whole-slide images (WSIs) capture rich spatial and morphological…
Piezoelectric micro-electro-mechanical systems have significant market potential owing to their superior capabilities of transduction to those of standard capacitive and piezoresistive devices. However, piezoelectric films are often lossy,…
Electron and scanning probe microscopy produce vast amounts of data in the form of images or hyperspectral data, such as EELS or 4D STEM, that contain information on a wide range of structural, physical, and chemical properties of…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
The past decade has seen a dramatic increase of practical applications of the microwave gyrosynchrotron emission for plasma diagnostics and three-dimensional modeling of solar flares and other astrophysical objects. This break-through…
Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…