Related papers: Full-Spectrum Machine Learning Diagnostics for Int…
Machine learning feature importance calculations are used to determine the molecular substructures that are responsible for mid and far-infrared (IR) emission features of neutral polycyclic aromatic hydrocarbons (PAHs). Using the…
The mid-infrared (IR; 5-15~$\mu$m) spectrum of a wide variety of astronomical objects exhibits a set of broad emission features at 6.2, 7.7, 8.6, 11.3 and 12.7 $\mu$m. About 30 years ago it was proposed that these signatures are due to…
The observed variations in profiles of the interstellar aromatic infrared bands correlate with the object type and are indicative of PAH populations existing i n different sources. Spectroscopic studies on PAHs can provide tools for the int…
We design and train a neural network (NN) model to efficiently predict the infrared spectra of interstellar polycyclic aromatic hydrocarbons (PAHs) with a computational cost many orders of magnitude lower than what a first-principles…
Context. In the framework of the interstellar PAH hypothesis, far-IR skeletal bands are expected to be a fingerprint of single species in this class. Aims. A detailed model of the photophysics of interstellar PAHs is required for such…
In the present contribution, I summarize a systematic study of ISO and Spitzer mid-IR spectra of Galactic regions and star forming galaxies. This study quantifies the relative variations of the main aromatic features inside spatially…
The Interest in polycyclic aromatic hydrocarbons (PAHs) spans numerous fields and infrared spectroscopy is usually the method of choice to disentangle their molecular structure. In order to compute vibrational frequencies, numerous…
The infrared (IR) emission of polycyclic aromatic hydrocarbons (PAHs) permeates our universe; astronomers have detected the IR signatures of PAHs around many interstellar objects. The IR emission of interstellar PAHs differs from their…
Context. In the framework of the interstellar polycyclic aromatic hydrocarbons (PAHs) hypothesis, far-IR skeletal bands are expected to be a fingerprint of single species in this class. Aims. We address the question of detectability of low…
Polycyclic Aromatic Hydrocarbons (PAHs) are considered as a major constituent of interstellar dust. They have been proposed as the carriers of the Aromatic Infrared Bands (AIBs) observed in emission in the mid-IR. They likely have a…
The search for large polycyclic aromatic hydrocarbons (PAHs) with over 100 carbon atoms is crucial to resolving the origin of unidentified infrared emission (UIE) bands. These bands are commonly observed in nebulae and the interstellar…
We introduce a machine learning molecular dynamics (MLMD) approach to calculate the anharmonic infrared (IR) absorption spectra of polycyclic aromatic hydrocarbons (PAHs), key carriers of interstellar aromatic IR bands. This method accounts…
We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to \sim 1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ…
We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH) molecules and their fully dehydrogenated counterparts. We constructed a database…
The mid-infrared spectrum contains rich diagnostics to probe the physical properties of galaxies, among which the pervasive emission features from polycyclic aromatic hydrocarbons (PAHs) offer a promising means of estimating the star…
We present a new method to accurately describe the ionization fraction and the size distribution of polycyclic aromatic hydrocarbons (PAHs) within astrophysical sources. To this purpose, we have computed the mid-infrared emission spectra of…
Polycyclic aromatic hydrocarbon (PAH) molecules are widely considered as the preferred candidate for the carrier of the unidentified infrared emission bands observed in the interstellar medium and circumstellar envelopes. In this paper we…
We examine the dependence of polycyclic aromatic hydrocarbon (PAH) band intensity ratios as a function of the average number of carbon atoms and assess their effectiveness as tracers for PAH size, utilising the data, models, and tools…
Polycyclic aromatic hydrocarbons (PAHs) appear to be ubiquitous in terrestrial atmosphere as well as in the interstellar medium (ISM). In the astrophysical context presence of PAHs is interpreted by the observations of mid-IR emission bands…
The aromatic infrared bands (AIBs) observed in the mid infrared spectrum are attributed to Polycyclic Aromatic Hydrocarbons (PAHs). We observe the NGC 7023-North West (NW) PDR in the mid-infrared (10 - 19.5 micron) using the Infrared…