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The role of aliphatic side groups on the formation of astronomical unidentified infrared emission (UIE) features is investigated by applying the density functional theory (DFT) to a series of molecules with mixed aliphatic-aromatic…
Interstellar infrared observation shows featured spectrum due to polycyclic aromatic hydrocarbon (PAH)at wavelength 3.3,6.2,7.6,7.8,8.6,and 11.3 micrometer,which are ubiquitously observed in many astronomical dust clouds and galaxies. Our…
Potential vibrational modes associated with diffuse interstellar bands (DIBs) could be discerned by examining energy differences between correlated DIBs. Consequently, $\approx 10^3$ higher correlated DIB pairs ($r-\sigma_r \ge 0.8$, $\ge…
The 11.3 $\mu$m emission feature is a prominent member of the family of unidentified infrared emission (UIE) bands and is frequently attributed to out-of-plane bending modes of polycyclic aromatic hydrocarbon (PAH) molecules. We have…
The aim of this article is a comprehensive description of normal modes of molecular vibrations. The starting point is chosen to be a general molecular system with separated center of mass and an arbitrary embedding of body-fixed axes. This…
A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…
In the present work, we give an analytical non-perturbative treatment of mode-mode coupling and anharmonicity occurring in molecular vibrational systems analyzed by 2D-infrared spectroscopy. This analytical description allows a detailed…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
The so-called unidentified infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 $\mu$m ubiquitously seen in a wide variety of astrophysical regions are generally attributed to polycyclic aromatic hydrocarbon (PAH) molecules.…
The field of astrochemistry has seen major advances triggered by the completion of new powerful radio telescopes, with gains in sensitivity of receivers and in bandwidth. To date, about 330 molecular species are detected, in interstellar…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
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…
Measuring the eye's mechanical properties in vivo and with minimally invasive techniques can be the key for individualized solutions to a number of eye pathologies. The development of such techniques largely relies on a computational…
The recent influx of high-quality infrared spectroscopic data has prompted an extensive reassessment of various laboratory models in comparison with the observed UIBs (Unidentified Infrared Bands). As a result, significant modifications…
The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensive and time-consuming generation process, at present, only…
Astrochemistry aims at studying chemical processes in astronomical environments. This discipline -- located at the crossroad between astrophysics and chemistry -- is rapidly evolving and explores the issue of the formation of molecules of…
Based on the results of chemical analysis and simulation of kerogens and immature coals, a large number of chemical structures carrying the 3.4-mum feature were studied by means of computer simulation codes. Further selection criteria were…
Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without…
The "unidentified" infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 $\mu$m are ubiquitously seen in various astrophysical regions. The UIE features are characteristic of the stretching and bending vibrations of aromatic…
The 11.2 $\mu$m emission band belongs to the family of the `Unidentified' Infrared (UIR) emission bands seen in many astronomical environments. In this work we present a theoretical interpretation of the band characteristics and profile…