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Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
The possibility to control electrokinetic transport through carbon and hexagonal boron nitride (hBN) nanotubes has recently opened new avenues for nanofluidic approaches to face outstanding challenges such as energy production and…
The observational detection of some metastable isomers in the interstellar medium with abundances comparable to those of the most stable isomer, or even when the stable isomer is not detected, highlights the importance of non-equilibrium…
In this chapter we describe the remote sensing measurement of nitrogen-bearing species in Titan's atmosphere by the Composite Infrared Spectrometer (CIRS) on the Cassini spacecraft. This instrument, which detects the thermal infrared…
We investigate the formation of the recently detected HNSO molecule using quantum chemical calculations on ices and astrochemical models in tandem. Our results indicate that HNSO is efficiently produced on grain surfaces through reactions…
Comets have similar compositions to interstellar medium ices, suggesting at least some of their molecules maybe inherited from an earlier stage of evolution. To investigate the degree to which this might have occurred we compare the…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
Nitrogen-bearing molecules are more difficult to observe than oxygen-bearing ones, mainly due to the lower abundance of nitrogen in the interstellar medium. Therefore, the formation pathways of many of these species is still under debate.…
We review the reactions involving HCN and HNC in dark molecular clouds to elucidate new chemical sources and sinks of these isomers. We find that the most important reactions for the HCN-HNC system are Dissociative Recombination (DR)…
Absorption of ultraviolet radiation by water ice coating interstellar grains can lead to dissociation and desorption of the ice molecules. These processes are thought to be important in the gas-grain chemistry in molecular clouds and…
We discuss the interstellar absorption from many atomic and molecular species seen in high-resolution $HST$/STIS UV and high-S/N optical spectra of the moderately reddened B3-5~V star HD~62542. This remarkable sight line exhibits both very…
We study the photo-desorption occurring in H$_2$O:CO:NH$_3$ ice mixtures irradiated with monochromatic (550 and 900 eV) and broad band (250--1250 eV) soft X-rays generated at the National Synchrotron Radiation Research Center (Hsinchu,…
Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be…
Among all closed-shell species observed in molecular clouds, molecules with C$_{3v}$ symmetry play a crucial role, as their rotational spectroscopy allows them to behave as a gas thermometer. In the interstellar medium, methyl cyanide…
Cosmic-ray (CR) induced heating of whole interstellar grains is an important desorption mechanism for grain surface molecules in interstellar molecular clouds. This study aims to provide a detailed temperature spectra for such CR-induced…
(Abridged) The terrestrial planets, comets, and meteorites are significantly enriched in 15N compared to the Sun and Jupiter. While the solar and jovian nitrogen isotope ratio is believed to represent the composition of the protosolar…
We report high-sensitivity millimetre observations of several molecular species (13CO, HCN, HNC, CN, HCO+ and N2H+) in a sample of compact planetary nebulae. Some species such as HCO+ and CN are particularly abundant compared to envelopes…