Related papers: Guidelines for the Calculation of Bound Molecular …
Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
In a mixed generalized linear model, the goal is to learn multiple signals from unlabeled observations: each sample comes from exactly one signal, but it is not known which one. We consider the prototypical problem of estimating two…
Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain…
X-ray spectroscopy is a powerful technique for the analysis of the energy distribution of X-rays from astrophysical sources. It allows for the study of the properties, composition, and physical processes taking place at the site of…
Measuring the centroid of a spectral line is a common problem in astronomy. Many methods have been devised to overcome limitations due to either noise in the spectra or asymmetric profiles, the most common of which are the intensity…
Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modelling…
The accuracy of calculation of spectral line shapes in one-dimensional approximation is studied analytically in several limiting cases for arbitrary collision kernel and numerically in the rigid spheres model. It is shown that the deviation…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
The methods of obtaining the average spectral shape in a low statistics regime are presented. Different approaches to averaging are extensively tested with simulated spectra, based on the ASCA responses. The issue of binning up the spectrum…
Linear (spectro) polarimetry is usually performed using separate photon flux measurements after spatial or temporal polarization modulation. Such classical polarimeters are limited in sensitivity and accuracy by systematic effects and…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
Homemade spectrometers are commonly used tools to analyze light sources and determine its physical characteristics. We perform an assessment of homemade spectrometers in terms of spectral resolution and accuracy in the determination of…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Molecular line intensity calculations are not a straightforward task. We present a description of the basics for including molecular linesin synthetic spectra, and of the input data needed. We aim both at describing ways in which molecular…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Accurate model stellar fluxes are key for the analysis of observations of individual stars or stellar populations. Model spectra differ from real stellar spectra due to limitations of the input physical data and adopted simplifications, but…
Accurate and comprehensive diatomic molecular spectroscopic data have long been vital in a wide variety of applications for measuring and monitoring astrophysical, industrial and other gaseous environments. These data are also used…