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A solid-state quantum emitter is one of the indispensable components for optical quantum technologies. Ideally, an emitter should have a compatible wavelength for efficient coupling to other components in a quantum network. It is therefore…
Multiple-beam holography has been widely used for the realization of photonic quasicrystals with high rotational symmetries not achievable by the conventional periodic crystals. Accurate control of the properties of the interfering beams is…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
Scintillating molecular crystals have emerged as prime candidates for directional dark matter detector targets. This anisotropy makes them exquisitely sensitive due to the daily modulation induced by the directional dark matter wind.…
Delta-E effect-based magnetoelectric sensors have emerged as promising technology for detecting weak magnetic fields at low frequencies. However, the performance of such sensors remains difficult to predict, as signal and noise…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
We report the polarization-dependent electromagnetic response from a series of novel terahertz (THz) metasurfaces where asymmetry is introduced through the displacement of two adjacent metallic arms separated by a distance $\delta$. For all…
Scanning transmission electron microscopy (STEM) has a broad range of applications in materials characterization, including real-space imaging, spectroscopy, and diffraction, at length scales from the micron to sub-{\AA}ngstr\"om. The…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
A photometric and spectroscopic analysis of 152 cool white dwarf stars is presented. The discovery of 7 new DA white dwarfs, 2 new DQ white dwarfs, 1 new magnetic white dwarf, and 3 weak magnetic white dwarf candidates, is reported, as well…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…
Tunneling field-effect transistors (TFETs) based on 2D materials are promising steep sub-threshold swing (SS) devices due to their tight gate control. There are two major methods to create the tunnel junction in these 2D TFETs: electrical…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
We have carried out a large scale computational investigation to assess the utility of common small-molecule force fields for computational screening of low energy conformers of typical organic molecules. Using statistical analyses on the…
The application of beta-TaON for solar-driven water splitting is hindered by limitations in phase purity, stoichiometry, crystallinity, visible-light absorption, carrier mobility, and high recombination rates. This study investigates the…
Time-resolved photoelectron spectroscopy provides access to the electronic structure and non-equilibrium electron dynamics in matter. At solid surfaces photoemission dynamics can be investigated on its natural time scale by measuring…
Multi-million atom simulations are performed to study stacking-angle ($\theta$) dependent strain profiles, electronic structure, and polarization-resolved optical modes from [110]-tilted quantum dot stacks (QDSs). Our calculations reveal…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
We study formation of the Vibrational Distribution Function (VDF) in a molecular gas at low pressure, when vibrational levels are excited by electron impact and deactivated in collisions with walls and show that this problem has a…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…