Related papers: Computing Anharmonic Infrared Spectra of Polycycli…
We introduce a prescription for estimating the flux of the 7.7 micron and 11.3 micron\ polycyclic aromatic hydrocarbon (PAH) features from broadband JWST/MIRI images. Probing PAH flux with MIRI imaging data has advantages in field of view,…
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 exact nature of the 2175 Angstrom extinction bump, the strongest spectroscopic absorption feature superimposed on the interstellar extinction curve, remains unknown ever since its discovery in 1965. Popular candidate carriers for the…
Virtually all detailed gas-phase models of the chemistry of dense interstellar clouds exclude polycyclic aromatic hydrocarbons (PAH's). This omission is unfortunate because from the few studies that have been done on the subject, it is…
Using the AKARI, Wide-field Infrared Survey Explorer (WISE), Infrared Astronomical Satellite (IRAS), Sloan Digital Sky Survey (SDSS) and Hubble Space Telescope (HST) data, we investigated the relation of polycyclic aromatic hydrocarbon…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
We introduce a novel model to spectroscopically constrain the mid-infrared (MIR) extinction/attenuation curve from 3--17 um, using Polycyclic Aromatic Hydrocarbon (PAH) emission drawn from an AKARI-Spitzer extragalactic cross-archival…
Polycyclic Aromatic Hydrocarbon (PAH) molecules have been long proposed to be a major carrier of 'Unidentified Infrared' (UIR) emission bands that have been observed ubiquitously in various astrophysical environments. These molecules can…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
Line intensity mapping (LIM) is an emerging technique for probing the aggregate emission of a spectral line from all sources, without requiring individual detections. Through the wavelength-redshift relation, one can map the line-of-sight…
It has been an unanswered question how many dusty galaxies have been undetected from the state-of-the-art observational surveys. JWST enables us to detect faint IR galaxies that have prominent polycyclic aromatic hydrocarbon (PAH) features…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
Infrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However, interpreting IR spectra often requires…
This joint theoretical and experimental study establishes that the adsorption of polycyclic aromatic hydrocarbons (PAHs) onto the amorphous ice surface provokes a broadening and redshift of the "dangling" OH (dOH) ice spectral feature, the…
The mid-IR spectra of six large, irregular PAHs with formulae (C84H24 - C120H36) have been computed using Density Functional Theory (DFT). Trends in the dominant band positions and intensities are compared to those of large, compact PAHs as…
For star-forming galaxies, we investigate a global relation between polycyclic aromatic hydrocarbon (PAH) emission luminosity at 3.3 um, L_PAH3.3, and infrared (8-1000 um) luminosity, L_IR, to understand how the PAH 3.3 um feature relates…
Interstellar space hosts nanometre- to micron-sized dust grains. The carbonaceous-rich component of these grain populations emits in infrared bands, observed remotely for decades with telescopes and satellites. They are a key ingredient of…
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…
Dust grains absorb half of the radiation emitted by stars throughout the history of the universe, re-emitting this energy at infrared wavelengths. Polycyclic aromatic hydrocarbons (PAHs) are large organic molecules that trace…
Small organic molecules are thought to provide building blocks for the formation of complex interstellar polycyclic aromatic hydrocarbons (PAHs). However, the underlying chemical mechanisms remain unclear, particularly concerning the role…