Related papers: Prediction of Fluorescence Quantum Yields using th…
The fluorescence yield of the K- and L3-shell of gallium was determined using the radiometrically calibrated (reference-free) X-ray fluorescence instrumentation at the BESSY II synchrotron radiation facility. Simultaneous transmission and…
The accurate determination of the compositional fluctuations is pivotal in understanding their role in the reduction of efficiency in high indium content $In_{x}Ga_{1-x}N$ light-emitting diodes, the origin of which is still poorly…
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating…
The compositional dependence of the lowest direct and indirect band gaps in $\text{Ge}_{1-y}\text{Sn}_{y}$ has been determined from room-temperature photoluminescence measurements. This technique is particularly attractive for a comparison…
We present an analytical emission model that accurately predicts the properties of effusive sources formed by long collimation tubes. By construction, it captures the full range of molecular flow, from the transparent flux regime, which…
In this paper an efficient and reliable method for stochastic yield estimation is presented. Since one main challenge of uncertainty quantification is the computational feasibility, we propose a hybrid approach where most of the Monte Carlo…
Latent variable time-series models are among the most heavily used tools from machine learning and applied statistics. These models have the advantage of learning latent structure both from noisy observations and from the temporal ordering…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
We present a novel procedure to estimate the Equation of State of the intergalactic medium in the quasi-linear regime of structure formation based on Ly$\alpha$ forest tomography and apply it to 21 high quality quasar spectra from the…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
We show that by using intuitive and accessible molecular features it is possible to predict the temperature-dependent second virial coefficient of organic and inorganic compounds using Gaussian process regression. In particular, we built a…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
We present first results from a new technique for the prediction of Fe K$\alpha$ profiles directly from general relativistic magnetohydrodynamic (GRMHD) simulations. Data from a GRMHD simulation are processed by a Monte Carlo global…
The optical response of (InGa)(AsSb)/GaAs quantum dots (QDs) grown on GaP (001) substrates is studied by means of excitation and temperature-dependent photoluminescence (PL), and it is related to their complex electronic structure. Such QDs…
Determination of the thermal properties of a material is an important task in many scientific and engineering applications. How a material behaves when subjected to high or fluctuating temperatures can be critical to the safety and…
A new approach for solving the optical inverse problem of quantitative photoacoustic tomography is introduced, which interpolates between the well-known diffusion approximation and a radiative transfer equation based model. The proposed…