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Global estimates of the number of species of Fungi have ranged from 1.5 to 13.2 million, but have been based more on opinion and simple ratios than quantitative assessment. We analysed trends in the rate of description of fungal species over four centuries, noted the use of molecular methods in species delimitation, and used a statistical model designed for such data to predict future trends. A total of 144,035 fungal species were analysed, along with smaller species groups extracted from the core dataset that approximated biological and ecological traits. The groups explored included fungi of medical significance (728 spp), those associated with the marine environment (972 spp), rust and smut fungi (9,125 spp), arthropod ectoparasites of class Laboulbeniomycetes (2,376 spp), mushroom-forming fungi of class Agaricomycetes (37,717 spp), the budding yeasts of subphylum Saccharomycotina (1,165 spp), the class Dothideomycetes (30,912 spp), and lichenized fungi of classes Lecanoromycetes and Arthoniomycetes (12,154 spp). There was an acceleration in overall fungal description rates within the last two decades accompanied by the increased use of genetic data in new species descriptions. Mushroom-forming, lichenized, and plant-associated fungi were predicted to experience the greatest increase in new species. Increased description rates are supported by an increase in the number of authors describing species. However, the number of species described per author in a year has been declining since 1875. Because less than 10% of currently accepted fungal species have molecular data associated with corresponding type specimens, genetic data should not be used to discriminate new species without associated phenotypic information. An additional 68,750 species (48%) were predicted to be described this century, making Fungi the least well-described Kingdom assessed to date.

Our aim in this study is to investigate the electronic structure of the gaseous YN molecule and provide an accurate molecular line list of spectroscopic transitions between the five lowest singlet states. The calculations were done by using large basis set for yttrium aug-cc-pVQZ-PP with relativistic effective core potentials at the spin-free level. We first used the method of complete active space self-consistent field, which was followed by the multireference singles and doubles configuration interaction. Potential energy curves and permanent and transition dipole moments were calculated at the internuclear distance range of 1.3–2.96 Å. For each state, we calculated the spectroscopic constants (T e, ω e, ω e x e, ω e y e, B e, α e, R e). The calculated values of the spectroscopic constants are in excellent agreement with the experimental constants available, with a relative difference of less than 5 cm−1. We further calculated the transition intensities of allowed transitions, and we provided the absorption spectra up to a temperature of 4000 K. The computed molecular line list contains 2.6 million transitions calculated between almost 18 186 vibro-rotational energy levels. It covers the frequency range between 0 and 30 000 cm−1. The effect of temperature on the spectra of hot YN was investigated with partition functions calculated between 298 and 4000 K. This study should help in identifying the singlet state spectrum of the hot YN molecule, which is possibly found in the atmospheres of cool stars and hot rocky super-Earths. [ABSTRACT FROM AUTHOR]

This paper presents the calculation of rate coefficients for transitions between rotational levels of the A -type and E -type levels of methyl mercaptan (CH |$_3$| SH), resulting from collisions with molecular hydrogen. Radiative transfer modelling requires both radiative and collisional rates to describe the rotational populations under the usual conditions in interstellar clouds where local thermodynamic equilibrium conditions do not apply. To compute the intermolecular interaction between CH |$_3$| SH and H |$_2$|⁠ , the explicitly correlated CCSD(T)-F12a coupled-cluster method that utilized a correlation-consistent aug-cc-pVTZ basis was employed. The computed energies were fit to a functional form suitable for use in scattering calculations. Rate coefficients were calculated over the temperature range from 5 to 100 K for transitions between the 110 lowest CH |$_3$| SH rotational levels (having energies less than 107 cm |$^{-1}$| (ca. 150 K) within both the A -type and E -type manifolds caused by collisions with para - and ortho -H |$_2$|⁠. The rate coefficients were obtained through time-independent quantum close coupling quantum scattering calculations utilizing the calculated potential energy surface. [ABSTRACT FROM AUTHOR]

Context. CH3CN (methyl cyanide) is one of the simplest and most abundant interstellar complex organic molecules (iCOMs), and has been detected in young solar analogues, shocked regions, protoplanetary discs, and comets. CH3CN can therefore be considered a key species to explore the chemical connections between the planet-forming disk phase and comets. However, for such comparison to be meaningful, kinetics data for the reactions leading to CH3CN formation and destruction must be updated. Aims. Here we focus on the destruction of methyl cyanide through collisions with He+.. We employed a combined experimental and theoretical methodology to obtain cross sections (CSs) and branching ratios (BRs) as a function of collision energy, from which we calculated reaction rate coefficients k(T) in the temperature range from 10 to 300 K. Methods. We measured CSs and BRs using a guided ion beam setup, and developed a theoretical treatment based on an analytical formulation of the potential energy surfaces (PESs) for the charge exchange process. The method employs a Landau Zener model to obtain reaction probabilities at crossings between the entrance and exit PESs, and an adiabatic centrifugal sudden approximation to calculate CSs and k(T), from subthermal to hyper-thermal regimes. Results. k(T) and experimental BRs differ from those predicted from widely used capture models. In particular, the rate coefficient at 10 K is estimated to be almost one order of magnitude smaller than what is reported in the KIDA database. In addition, the charge exchange is completely dissociative and the most abundant fragments are HCCN+/CCNH+ , HCNH+ and CH2+. Conclusions. Our results, combined with a revised chemical network for the formation of CH3CN, support the hypothesis that methyl cyanide in protoplanetary discs could be mostly the product of gas-phase processes rather than grain chemistry, as currently proposed. These findings are expected to have implications in the comparison of the abundance ratios of N-bearing molecules observed in discs with cometary abundance ratios. [ABSTRACT FROM AUTHOR]

A recent publication described laboratory measurements of infrared spectra of solid 1-propanol, a likely interstellar ice component. The authors concluded that amorphous 1-propanol does not produce crystalline 1-propanol on warming and that 1-propanol remains as a solid far above its melting point. New laboratory results presented here show that both conclusions are false. A spectrum of crystalline 1-propanol is presented along with the first band strengths for two infrared features in both the amorphous and crystalline forms of the compound. Extensions and astrochemical applications are described. [ABSTRACT FROM AUTHOR]

New hot line lists for five isotopologues of N |$_2$| O called TYM are presented, for the parent |$^{14}$| N |$_2$| |$^{16}$| O and 4 singly substituted species |$^{14}$| N |$_2$| |$^{17}$| O, |$^{14}$| N |$_2$| |$^{18}$| O, |$^{14}$| N |$^{15}$| N |$^{16}$| O and |$^{15}$| N |$^{14}$| N |$^{16}$| O. The line lists have been computed with the variational program TROVE (Theoretical ROVibrational Energies) using a new empirical potential energy surface (PES) and an accurate ab initio dipole moment surface of N |$_2$| O Ames-1. The PES was obtained by fitting to experimentally derived energies of N |$_2$| O compiled using the well established measured active rotation vibration energy levels (MARVEL) procedure. Here we also introduce an 'artificial symmetry group' |$C_{n \text{s}}(\text{AEM})$| for an efficient construction of rotation-vibrational basis set of a linear non-symmetric triatomic molecule of the XYZ type. The line lists cover the rotational excitations up to |$J=160$| and the wavenumber range up to 20000 cm |$^{-1}$|⁠. MARVEL energies are also used to improve predicted line positions resulting in excellent agreement with the available experimental spectra, as demonstrated. An extensive comparison with existing line lists for N |$_2$| O HITRAN, HITEMP, NOSL-296, NOSD-1000, and Ames-296K is provided. The TYM line lists are freely accessible from www.exomol.com. [ABSTRACT FROM AUTHOR]

Oral cavity squamous cell carcinoma (OCSCC) predominantly affects the tongue and the floor of the mouth, primarily in patients over 50 years of age. Incidence and mortality rates vary significantly worldwide, influenced by geographic areas and demographic characteristics. Epidemiological studies revealed an increase in incidence of OCSCC among young adults (YA) <44 years old. This narrative review, provides updated information on the incidence, risk factors, and prognosis of YA-OCSCC using data published from 2018 to 2023 from different geographic locations. The studies indicate that the incidence of YAOCSCC in Asia is approximately twice that in the US and that the incidence is strongly linked to risk factors such as betel quid chewing, tobacco use, and high alcohol consumption. The prognosis for YA-OCSCC, compared to that in older patients, shows similar or better overall survival, even in cases with relapses, but worse 5-year disease-free survival, despite receiving similar treatments. Consequently, a concerted effort is crucial to raise awareness about the cessation of tobacco and areca nut use, alcohol control, and the promotion of healthy lifestyle behaviors. Recent molecular data on YA-OCSCC suggests a potential profile characterized by epidermal growth factor receptor overexpression, low tumor mutation burden and an attenuated immune response. Upon confirmation in larger cohorts of YA-OCSCC patients from different geographical areas, the validated markers could aid in selecting tailored treatments. [ABSTRACT FROM AUTHOR]

Cross-sections and rate coefficients for the radiative association processes of Al(2P) with Cl(2P) for the formation of aluminium monochloride (AlCl) and P+(3P) with Cl(2P) to form phosphorus monochloryl cation (PCl+) have been estimated as a function of temperature. Rate coefficients have been estimated from cross-sections, which are calculated using a quantum mechanical method. They are found to vary from 4.95 × 10–21 to 4.24 × 10–16 and from 7.10 × 10–18 to 3.50 × 10–17 cm3 s–1 for AlCl and PCl+, respectively, for temperatures ranging from 10 to 15   000 K. The obtained rate constants are fitted with the Arrhenius–Kooij functions for incorporation into astrochemical reaction data bases. [ABSTRACT FROM AUTHOR]

A theoretical line list for |$^{15}$| NH |$_3$| CoYuTe-15 is presented based on the empirical potential energy and ab initio dipole moments surfaces developed and used for the production of the ExoMol line list CoYuTe for |$^{14}$| NH |$_3$|⁠. The ro-vibrational energy levels and wavefunctions are computed using the variational program trove. The line list ranges up to 10 000 cm |$^{-1}$| (⁠|$\lambda \ge 1$| μ m) and contains 929 795 249 transitions between 1 269 961 states with |$J\le 30$|⁠. The line list should be applicable for temperatures up to |$\sim$| 1000 K. To improve the accuracy of the line positions, a set of experimentally derived energy levels of |$^{15}$| NH |$_3$| is produced using the marvel (Measured Active Rotation Vibration Energy Level) procedure. To this end, 37 experimental sources of the line positions of |$^{15}$| NH |$_3$| available in the literature are collected, combined, and systematized to produce a self-consistent spectroscopic network of 21 095 |$^{15}$| NH |$_3$| transitions covering 40 vibrational bands ranging up to 6818 cm |$^{-1}$| and resulting in 2777 energy term values. These marvel energies are then used to replace the theoretical values in the CoYuTe-15 line list and also complemented by pseudo- marvel energies obtained by an isotopologue extrapolation using the previously reported marvel energies of the |$^{14}$| NH |$_3$| parent isotopologue of ammonia. A list of 53 856 high-resolution transitions between marvel states and theoretical intensities is provided in the HITRAN format. Comparison with the recent experimental spectra of |$^{15}$| NH |$_3$| illustrate the potential of the line list for detections and as an efficient assistant in spectroscopic assignments. The line list is available from www.exomol.com. [ABSTRACT FROM AUTHOR]

We report the discovery in TMC-1 of two cyano derivatives of the PAH acenaphthylene (C12H8). We have found two series of lines with the QUIJOTE line survey that we assign to 1-C12H7CN and 5-C12H7CN. For the 1-isomer, we have detected and assigned 173 rotational transitions with J up to 46 and Ka up to 9, corresponding to 107 independent frequencies. For the 5-isomer, the identification is based on 56 individual lines, corresponding to 117 rotational transitions with J up to 40 and Ka up to 8. Identification of the carriers was achieved through a careful analysis of the derived rotational constants, which permit us to focus on molecules larger than naphthalene but smaller than anthracene and phenanthrene. Moreover, the derived rotational constants indicate that the species are planar; this allows us to discard derivatives of fluorene and acenaphthene, which are non-planar species. Quantum chemical calculations and subsequent chemical synthesis of these molecules, as well as the observation of their rotational transitions in the laboratory, unequivocally support our identifications. We also confirm, via a robust line-by-line detection, the previous claimed detection of 1- and 2-cyanonaphthalene, which were obtained through statistical stacking techniques. The column densities of 1- and 5-cyanoacenaphthylene are (9.5 ± 0.9) × 1011 cm−2, while those of 1- and 2-cyanonapthalene are (5.5 ± 0.5) × 1011 cm−2. Hence, it seems that acenaphthylene could be a factor of 1.7 more abundant than naphthalene. These results support a scenario in which PAHs grow in cold dark clouds based on fused five- and six-membered carbon rings. [ABSTRACT FROM AUTHOR]

Astronomical spectrographs require calibration of their dispersion relation, for which external sources like hollow-cathode lamps or absorption-gas cells are useful. Laser frequency combs (LFCs) are often regarded as ideal calibrators because they provide the highest accuracy and dense sampling, but LFCs are facing operational challenges such as generating blue visual light or tunable offset frequencies. As an example of an external source, we aim to provide a precise and accurate frequency solution for the spectrum of molecular iodine absorption by referencing to an LFC that does not cover the same frequency range. We used a Fourier Transform Spectrometer (FTS) to produce a consistent frequency scale for the combined spectrum from an iodine absorption cell at 5200– 6200 Å and an LFC at 8200 Å. We used 17 807 comb lines to determine the FTS frequency offset and compared the calibrated iodine spectrum to a synthetic spectrum computed from a molecular potential model. In a single scan, the frequency offset was determined from the comb spectrum with an uncertainty of ∼1 cms−1. The distribution of comb line frequencies is consistent with no deviation from linearity. The iodine observation matches the model with an offset of smaller than the model uncertainties of ∼1 m s−1, which confirms that the FTS zero point is valid outside the range covered by the LFC, and that the frequencies of the iodine absorption model are accurate. We also report small systematic effects regarding the iodine model's energy scale. We conclude that Fourier Transform Spectrometry can transfer LFC accuracy into frequency ranges not originally covered by the comb. This allows us to assign accurate frequency scales to the spectra of customized wavelength calibrators. The calibrators can be optimized for individual spectrograph designs regarding resolution and spectral bandwidth, and requirements on their long-term stability are relaxed because FTS monitoring can be performed during operation. This provides flexibility for the design and operation of calibration sources for high-precision Doppler experiments. [ABSTRACT FROM AUTHOR]

We present the results of a molecular survey of long period comets C/2021 A1 (Leonard) and C/2022 E3 (ZTF). Comet C/2021 A1 was observed with the Institut de radioastronomie millimétrique (IRAM) 30-m radio telescope in November-December 2021 before perihelion (heliocentric distance 1.22 to 0.76 au) when it was closest to the Earth (≈0.24 au). We observed C/2022 E3 in January-February 2023 with the Odin 1-m space telescope and IRAM 30-m, shortly after its perihelion at 1.11 au from the Sun, and when it was closest to the Earth (≈0.30 au). Snapshots were obtained during 12–16 November 2021 period for comet C/2021 A1. Spectral surveys were undertaken over the 8–13 December 2021 period for comet C/2021 A1 (8 GHz bandwidth at 3 mm, 16 GHz at 2 mm, and 61 GHz in the 1 mm window) and over the 3–7 February 2023 period for comet C/2022 E3 (25 GHz at 2 mm and 61 GHz at 1 mm). We report detections of 14 molecular species (HCN, HNC, CH3CN, HNCO, NH2CHO, CH3OH, H2CO, HCOOH, CH3CHO, H2S, CS, OCS, C2H5OH and aGg'-(CH2OH)2) in both comets. In addition, HC3N, and CH2OHCHO were marginally detected in C/2021 A1, and CO and H2O (with Odin) were detected in C/2022 E3. The spatial distribution of several species (HCN, HNC, CS, H2CO, HNCO, HCOOH, NH2CHO, and CH3CHO) is investigated. Significant upper limits on the abundances of other molecules and isotopic ratios are also presented. The activity of comet C/2021 A1 did not vary significantly between 13 November and 13 December 2021, when observations stopped, just before it started to exhibit major outbursts seen in the visible and from observations of the OH radical. Short-term variability in the outgassing of comet C/2022 E3 of the order of ±20% is present and possibly linked to its 8h rotation period. Both comets exhibit rather low abundances relative to water for volatile species such as CO (<2%) and H2S (0.15%). Methanol is also rather depleted in comet C/2021 A1 (0.9%). Following their revised photo-destruction rates, HNCO and HCOOH abundances in comets observed at millimetre wavelengths have been reevaluated. Both molecules are relatively enriched in these two comets (~0.2% relative to water). Since the combined abundance of these two acids (0.1–1%) is close to that of ammonia in comets, we cannot exclude that these species could be produced by the dissociation of ammonium formate and ammonium cyanate if present in comets. [ABSTRACT FROM AUTHOR]

Photochemistry studies the interactions between light and molecules. Ultraviolet radiation interacts with the atmosphere, and due to its energy, it can dissociate, excite, or ionize its constituents, which initiate other processes. A good knowledge of the interaction between photons of different energies with molecules and atoms is crucial for accurately modeling the atmospheric physics and for climate predictions. Despite its importance, photo-fragment dynamics lacks data because the experimental setup is difficult. We used the upper Martian atmosphere as a natural laboratory to measure the quantum yield O(1S) from CO2 + hv as a function of wavelength. We analyzed 4 years of continuous remote-sensing observations from the NASA MAVEN/IUVS spectrograph within a Bayesian framework analysis tool. We retrieved the quantum yield for the first time through its entire production spectral range, ≈80–126 nm, and achieved uncertainty from 10% to 20% on average. While at Lyman-α (121.6 nm), we achieved a precision of 2% by taking advantage of the properties of the upper Martian atmosphere. [ABSTRACT FROM AUTHOR]

Context. In this paper we present a grid of self-consistent 1D model atmospheres of cool stars, sub-stellar objects, and exoplanets in the effective temperature range 300-3000 K, including cloud formation, chemical non-equilibrium effects, and stellar irradiation. Aims. The new grid extends the classical MARCS model atmosphere grid from 2008 towards lower effective temperatures and a broader range of object types. Methods. The new model atmosphere computations, MSG, are based on a combination of three well-tested codes, the classical MARCS 1D atmospheres, the StaticWeather cloud formation code, and the GGchem chemical equilibrium code. The combined code has been updated with new and more complete molecular and atomic opacities, cloud formation, and advanced chemical equilibrium calculations, and we also added new numerical methods at low temperatures to allow for a more robust convergence. Results. The coupling between the MARCS radiative transfer and GGchem chemical equilibrium computations has effectively made it possible to reach convergence based on the electron pressure for warmer models and gas pressure for cooler models, enabling self-consistent modelling of stellar, sub-stellar, and exoplanetary objects in a very wide range of effective temperatures. We will make new cloud-free and non-irradiated models for solar metallicity and a selected variety of other chemical compositions immediately available from our home page (https://cels.nbi.ku.dk). Illustrative examples of cloudy and irradiated models as well as models based on non-equilibrium chemistry are also presented, and we will describe these in more detail and make them available upon completion at the same place for a larger range of parameter space. Conclusions. For solar metallicity models, the new additional molecular opacities only affect the structure of models cooler than Teff = 2500 K, and the effect becomes substantial for models below Teff ~1500 K. Atomic line opacities are important for models warmer than ~3000 K. The line profile of the molecular opacities may have a larger effect on the model structure than previously anticipated, particularly in the uppermost layers at low gas pressure. The qualitative changes in the relative abundances of TiO, H2O, CH4, NH3, and other molecules in our models follow the observationally defined M, L, T (and Y) sequences, but they also reveal more complex and depth-dependent abundance changes and therefore a spectral classification depending on more parameters. The self-consistent coupling to StaticWeather cloud computations allows for detailed comparison between nucleation and observed relative dimming of different spectral bands, with advanced applications for new identification methods of potential exoplanetary biology. [ABSTRACT FROM AUTHOR]

Context. As a refractory material, vanadia (solid V2O5) is likely to be found as a condensate in the atmospheres of substellar objects such as exoplanets and brown dwarfs. However, the nature of the nanometer-sized vanadium oxide clusters that partake in the nucleation process is not well understood. Aims. We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating the relevant fundamental properties of the energetically most favorable vanadium oxide molecules and clusters and, investigate how they contribute to the formation of condensation seeds. Methods. We applied a hierarchical optimization approach in order to find the most favourable structures for clusters of (VO)N and (VO2)N for N = 1−10, and of (V2O5)N for N = 1−4, and to calculate their thermodynamical potentials. The candidate geometries are initially optimized by applying classical interatomic potentials; these are then refined at the B3LYP/cc-pVTZ level of theory to obtain accurate zero-point energies and thermochemical quantities. Results. We present previously unreported vanadium oxide cluster structures as the lowest-energy isomers. Moreover, we report revised cluster energies and their thermochemical properties. Chemical equilibrium calculations are used to assess the impact of the updated and newly derived thermodynamic potentials on the gas-phase abundances of vanadium-bearing species. In chemical equilibrium, larger clusters from different stoichiometric families are found to be the most abundant vanadium-bearing species for temperatures below ~1000 K, while molecular VO is the most abundant between ~1000 K and ~2000 K. We determine the nucleation rates of each stoichiometric family for a given (Tgas, pgas) profile of a brown dwarf using both classical and non-classical nucleation theory. Conclusions. Small differences in the revised Gibbs free energies of the clusters have a large impact on the abundances of vanadium-bearing species in chemical equilibrium at temperatures below ~1000 K. These abundance changes subsequently have an impact on the nucleation rates of each stoichiometric family. We find that with the revised and more accurate cluster data, non-classical nucleation rates are up to 15 orders of magnitude higher than classical nucleation rates. [ABSTRACT FROM AUTHOR]

A theoretical line list for |$^{15}$| NH |$_3$| CoYuTe-15 is presented based on the empirical potential energy and ab initio dipole moments surfaces developed and used for the production of the ExoMol line list CoYuTe for |$^{14}$| NH |$_3$|⁠. The ro-vibrational energy levels and wavefunctions are computed using the variational program trove. The line list ranges up to 10 000 cm |$^{-1}$| (⁠|$\lambda \ge 1$| μ m) and contains 929 795 249 transitions between 1 269 961 states with |$J\le 30$|⁠. The line list should be applicable for temperatures up to |$\sim$| 1000 K. To improve the accuracy of the line positions, a set of experimentally derived energy levels of |$^{15}$| NH |$_3$| is produced using the marvel (Measured Active Rotation Vibration Energy Level) procedure. To this end, 37 experimental sources of the line positions of |$^{15}$| NH |$_3$| available in the literature are collected, combined, and systematized to produce a self-consistent spectroscopic network of 21 095 |$^{15}$| NH |$_3$| transitions covering 40 vibrational bands ranging up to 6818 cm |$^{-1}$| and resulting in 2777 energy term values. These marvel energies are then used to replace the theoretical values in the CoYuTe-15 line list and also complemented by pseudo- marvel energies obtained by an isotopologue extrapolation using the previously reported marvel energies of the |$^{14}$| NH |$_3$| parent isotopologue of ammonia. A list of 53 856 high-resolution transitions between marvel states and theoretical intensities is provided in the HITRAN format. Comparison with the recent experimental spectra of |$^{15}$| NH |$_3$| illustrate the potential of the line list for detections and as an efficient assistant in spectroscopic assignments. The line list is available from www.exomol.com. [ABSTRACT FROM AUTHOR]

Data sets with imbalanced class sizes, where one class size is much smaller than that of others, occur exceedingly often in many applications, including those with biological foundations, such as disease diagnosis and drug discovery. Therefore, it is extremely important to be able to identify data elements of classes of various sizes, as a failure to do so can result in heavy costs. Nonetheless, many data classification procedures do not perform well on imbalanced data sets as they often fail to detect elements belonging to underrepresented classes. In this work, we propose the BTDT-MBO algorithm, incorporating Merriman–Bence–Osher (MBO) approaches and a bidirectional transformer, as well as distance correlation and decision threshold adjustments, for data classification tasks on highly imbalanced molecular data sets, where the sizes of the classes vary greatly. The proposed technique not only integrates adjustments in the classification threshold for the MBO algorithm in order to help deal with the class imbalance, but also uses a bidirectional transformer procedure based on an attention mechanism for self-supervised learning. In addition, the model implements distance correlation as a weight function for the similarity graph-based framework on which the adjusted MBO algorithm operates. The proposed method is validated using six molecular data sets and compared to other related techniques. The computational experiments show that the proposed technique is superior to competing approaches even in the case of a high class imbalance ratio. [ABSTRACT FROM AUTHOR]

In this study, we use the UK Molecular r-matrix (ukrmol) codes in the close-coupling approximation to examine the photoionization of hydrogen halides (hydrogen fluoride, hydrogen chloride, and hydrogen bromide). This article reports the total and partial photoionization cross-sections for the |$\mathrm{X}^2 \Pi$|⁠ , |$\mathrm{A}^2 \Sigma ^{+}$|⁠ , and |$\mathrm{B}^2 \Sigma ^{+}$| ionic states of these halides. The calculated cross-sections are compared with the available literature, which does not accurately represent the effective cross-sections near the threshold region, which is dominated by the Rydberg series autoionization resonances converging to the |$\mathrm{A}^2 \Sigma ^{+}$| ionic state. There seems to have been minimal effort to investigate the Rydberg-bound states of these halides. Meanwhile, the r-matrix approaches have traditionally excelled at characterizing such studies. This indicates the effectiveness of this method for molecular photoionization as well as for understanding the resonant contribution to the photoionization cross-sections. The detailed cross-sections calculated comprise the complex autoionizing resonance structures capable of significantly contributing to the computations of total photoionization rates, which are necessary to maintain a steady state of ionization in astrophysical plasmas. Comparisons with the experimental measurements and the theoretical data generally show reasonable agreement across the reported energy range. [ABSTRACT FROM AUTHOR]

This work provides new molecular data on seven species representing three genera (Protoancylodiscoides, Schilbetrema and Synodontella) in the order Dactylogyridea. The results help to explain the origin of Synodontella spp. and to elucidate the phylogenetic position of Synodontella in relation to the other genera. The findings also highlight the importance of the haptoral elements in determing phylogenetic relationships between and within Dactylogyridea taxa, which are monogenean parasites of mostly cyprinid fishes in fresh water. A total of 36 catfish specimens representing five species in three genera (Synodontis, Schilbe and Chrysichthys) were collected from two rivers in Cameroon: the Sanaga River (at Edéa and Nachtigal, in the Littoral and Cental regions, respectively) and Boumba River (at Mang-kaka, East Region), and examined for gill parasites. The novel 28S rDNA sequences of seven species belonging to Dactylogyridea were obtained and their phylogenetic relationships inferred. Synodontella resulted as a monophyletic lineage; the samples obtained from the catfish in Cameroon were well-differentiated into two groups. Synodontella appears to be more closely related to Schilbetrema than to the other Dactylogyridea species investigated here. The shape of the ventral bar should be considered an important feature for distinguishing among Dactylogyridea genera. The existence of two or more lineages within the genus Synodontella, as suggested by previous morphological studies, is here molecularly confirmed, indicating speciation as likely an outcome of ecological influences or the phylogenetic relationships among parasites and/or hosts. [ABSTRACT FROM AUTHOR]

Patagonian maras, rodents endemic to South America, are classified as a near-threatened species. Various factors affect their health including parasitic diseases. The aim of this study was to perform morphometric, molecular and phylogenetic characterisation of one such parasitic disease agent, the nematode Graphidioides affinis, specimens of which were found in captive Patagonian maras. In March 2023, 18 Patagonian maras kept at the Sofia Zoo in Bulgaria were investigated with the use of coprological methods. Following the investigation, the animals were dewormed with the use of albendazole. Dead adult nematodes found in the faeces of dewormed maras were collected and preserved in 70% ethanol, and morphometrically, molecularly and phylogenetically analysed. The morphometric analyses confirmed the nematodes to be Graphidioides affinis. The partial nucleotide sequences of the small subunit ribosomal rDNA (SSU), the internal transcribe spacer 2 (ITS2) and the large subunit ribosomal DNA (LSU) of G. affinis were obtained. These are the first available nucleotide sequences of this parasite. The phylogenetic analyses of the species showed its distinctiveness in comparison to other gastrointestinal nematodes, as it was grouped separately. The Patagonian maras kept in a European zoo retained their original parasitofauna which are related to South America. [ABSTRACT FROM AUTHOR]

In this paper, we provide a highly accurate value for the binding energy of benzene to proton-ordered crystalline water ice (XIh), as a model for interstellar ices. We compare our computed value to the latest experimental data available from temperature-programmed desorption experiments and find that our binding energy value agrees well with data obtained from binding to either crystalline or amorphous ice. Importantly, our new value is lower than that used in most astrochemical networks by about nearly half its value. We explore the impact of this revised binding energy value for both an asymptotic giant branch (AGB) outflow and a protoplanetary disc. We find that the lower value of the binding energy predicted here compared with values used in the literature (4050 K versus 7587 K) leads to less depletion of gas-phase benzene in an AGB outflow, and leads to a shift outwards in the benzene snowline in the mid-plane of a protoplanetary disc. Using this new value, the AGB model predicts lower abundances of benzene in the solid phase throughout the outflow. The disc model also predicts a larger reservoir of gas-phase benzene in the inner disc, which is consistent with the recent detections of benzene for the first time in protoplanetary discs with JWST. [ABSTRACT FROM AUTHOR]

For a better understanding of the physico-chemistry in the interstellar medium, collisional data are needed. In this work, we provide rate coefficients for the recently detected by Cabezas and collaborators in 2023 sodium cyanoacetylide molecule NaC |$_{3}$| N(⁠|$X^{1}\Sigma ^{+}$|⁠) induced by collisions with He. A new two-dimensional potential energy surface (2D-PES) is derived by adopting the high-level theory of the explicitly correlated coupled cluster with single, double, and perturbative triple excitations (CCSD(T)-F12) in conjunction with the aug-cc-pVTZ basis sets. Our 2D-PES presents two minima: the global one with a well depth of |$-86.58$|  cm |$^{-1}$| and the second well with a |$-47.01$|  cm |$^{-1}$| depth. This was expected by the Natural Bond Orbital analysis showing two electrophilic zones located on Na and N linked Carbon with respective atomic charges : |$+0.96575$| and |$+0.28910$|⁠. This PES was used to calculate inelastic cross-sections within the framework of the close-coupling theory for total energies |$\le 170$|  cm |$^{-1}$| and |$J\le 22$|⁠. Using the Maxwell–Boltzmann distribution of kinetic energies, these cross-sections were integrated to generate the collisional (de)-excitation rate coefficients for temperatures below 30 K. In order to estimate the impact of the computed collisional rates, a non-local thermodynamical equilibrium radiative transfer calculation was performed. The new collisional data can allow accurate NaC |$_{3}$| N abundance determination in the interstellar medium. [ABSTRACT FROM AUTHOR]

Stars form in the densest regions of molecular clouds; however, there is no universal understanding of the factors that regulate cloud dynamics and their influence on the gas-to-star conversion. This study considers the impact of Galactic shear on the rotation of giant molecular clouds (GMCs) and its relation to the solenoidal modes of turbulence. We estimate the direction of rotation for a large sample of clouds in the |$\mathrm{^{13}CO}$| / |$\mathrm{C^{18}O}$| (3–2) Heterodyne Inner Milky Way Plane Survey (CHIMPS) and their corresponding sources in a new segmentation of the |$\mathrm{^{12}CO}$| (3–2) High-Resolution Survey. To quantify the strength of shear, we introduce a parameter that describes the shear's ability to disrupt growing density perturbations within the cloud. Although we find no correlation between the direction of cloud rotation, the shear parameter, and the magnitude of the velocity gradient, the solenoidal fraction of the turbulence in the CHIMPS sample is positively correlated with the shear parameter and behaves similarly when plotted over Galactocentric distance. GMCs may thus not be large or long-lived enough to be affected by shear to the point of showing rotational alignment. In theory, Galactic shear can facilitate the rise of solenoidal turbulence and thus contribute to suppressing star formation. These results also suggest that the rotation of clouds is not strictly related to the overall rotation of the disc, but is more likely to be the imprint of Kelvin–Helmholtz instabilities in the colliding flows that formed the clouds. [ABSTRACT FROM AUTHOR]

Insufficient theoretical investigation is being conducted on the spectroscopic characteristics within the infrared wavelength range of SiP, an identified interstellar molecule. Using the ic-MRCI method, potential energy functions and dipole moment functions for the ground state (⁠|${X^2}\Pi $|⁠) and low excited states (⁠|${{\rm{A}}^2}{\Sigma ^ + }$|⁠) of the SiP molecule were calculated. Based on experimental spectroscopy data, least squares fitting was used for the potential energy functions of the |${X^2}\Pi $| and |${{\rm{A}}^2}{\Sigma ^ + }$| states. By combining these potential energy and dipole moment functions, the one-dimensional Schrödinger equation was solved to obtain the vibronic energy levels and Einstein A coefficients for the electronic states. Partition functions of the SiP molecule from 0.1 to 3000 K and the radiative properties of |${X^2}\Pi \leftrightarrow {X^2}\Pi $| and |${X^{\rm{2}}}\Pi \leftrightarrow {{\rm{A}}^2}{\Sigma ^ + }$| were derived. Infrared spectroscopy of the |${X^2}\Pi $| state and ultraviolet spectroscopy of the |${X^{\rm{2}}}\Pi \leftrightarrow {{\rm{A}}^2}{\Sigma ^ + }$| transition at 100 K, a temperature crucial for astronomical research, were calculated. Results indicate that the spectral-line intensity of the |${X^{\rm{2}}}\Pi \leftrightarrow {{\rm{A}}^2}{\Sigma ^ + }$| transition is greater, making it more suitable for astronomical observation. The obtained computational results in this paper yield spectroscopic parameters for the characterization of the interstellar molecule SiP, furnishing theoretical underpinnings for subsequent experimental observations. [ABSTRACT FROM AUTHOR]

Deep learning (DL) has been applied to glioblastoma (GBM) magnetic resonance imaging (MRI) assessment for tumor segmentation and inference of molecular, diagnostic, and prognostic information. We comprehensively overviewed the currently available DL applications, critically examining the limitations that hinder their broader adoption in clinical practice and molecular research. Technical limitations to the routine application of DL include the qualitative heterogeneity of MRI, related to different machinery and protocols, and the absence of informative sequences, possibly compensated by artificial image synthesis. Moreover, taking advantage from the available benchmarks of MRI, algorithms should be trained on large amounts of data. Additionally, the segmentation of postoperative imaging should be further addressed to limit the inaccuracies previously observed for this task. Indeed, molecular information has been promisingly integrated in the most recent DL tools, providing useful prognostic and therapeutic information. Finally, ethical concerns should be carefully addressed and standardized to allow for data protection. DL has provided reliable results for GBM assessment concerning MRI analysis and segmentation, but the routine clinical application is still limited. The current limitations could be prospectively addressed, giving particular attention to data collection, introducing new technical advancements, and carefully regulating ethical issues. [ABSTRACT FROM AUTHOR]

Context. 3-Hydroxypropenal (HOCHCHCHO) is the lower energy tautomer of malonaldehyde which displays a complex rotation-tunneling spectrum. It was detected somewhat tentatively toward the solar-type protostellar system IRAS 16293-2422 with ALMA in the framework of the Protostellar Interferometric Line Survey (PILS). Several transitions, however, had large residuals, preventing not only their detection, but also the excitation temperature of the species from being determined unambiguously. Aims. We want to extend the existing rotational line list of 3-hydroxypropenal to shed more light on the recent observational results and to facilitate additional radio astronomical searches for this molecule. Methods. We recorded and analyzed the rotation-tunneling spectrum of 3-hydroxypropenal in the frequency regions between 150 and 330 GHz and between 400 and 660 GHz. Transitions were searched for in the PILS observations of IRAS 16293-2422. Local thermodynamic equilibrium (LTE) models were carried out and compared to the observations to constrain the excitation temperature. Additional transitions were searched for in other ALMA archival data of the same source to confirm the presence of 3-hydroxypropenal. Results. More than 7500 different spectral lines, corresponding to more than 11 500 transitions, were assigned in the course of our investigation with quantum numbers 2 ≤ J ≤ 100, Ka ≤ 59, and Kc ≤ 97, resulting in a greatly improved set of spectroscopic parameters. The comparison between the LTE models and the observations yields an excitation temperature of 125 K with a column density N = 1.0 × 1015 cm−2 for this species. We identified seven additional lines of 3-hydroxypropenal that show a good agreement with the model in the ALMA archive data. Conclusions. The calculated rotation-tunneling spectrum of 3-hydroxypropenal has sufficient accuracy for radio astronomical searches. With the solution of the excitation temperature conundrum and the detection of seven more lines, we consider the detection of 3-hydroxypropenal toward IRAS 16293-2422 as secure. [ABSTRACT FROM AUTHOR]

Context. Cosmic rays are a key component of the interstellar medium because they regulate the dynamics and chemical processes in the densest and coldest regions of molecular clouds. Still, the cosmic-ray ionisation rate of H2 (ζH2ion) is one of the most debated parameters characterising molecular clouds because of the uncertainties in the adopted chemical networks and analysis techniques. Aims. This work aims to homogeneously estimate the ζH2ion at parsec scales towards the Orion Molecular Clouds OMC-2 and OMC-3. We explore the change in ζH2ion across a whole star-forming region by probing a range of column densities that has never been explored before. The significant increase in statistics obtained by studying an entire region allows us to place stronger constraints on the range of ζH2ion values and exploit its connection with the physical properties of the interstellar medium. Methods. The most recent ζH2ion estimates are based on o-H2D+, which is a direct product of the interaction between cosmic rays and H2 in cold clouds. Since observations of o-H2D+ are challenging, we proxy its abundance through CO depletion by employing C18O (2–1) observations towards OMC-2 and OMC-3, taking advantage of the existing correlation between the two parameters. Using additional observations of HCO+ (1–0) and DCO+ (3–2), we determine the deuteration fraction, and we finally derive the map of ζH2ion in these two regions. Results. The C18O depletion correlates with both the total column density of H2 and the N2H+ emission across OMC-2 and OMC-3. The obtained depletion factors and deuteration fractions are consistent with previous values obtained in low- and high-mass star-forming regions. These two parameters additionally show a positive correlation in the coldest fields of our maps. We derive cosmic-ray ionisation rates of ζH2ion ~ 5 × 10-18-10-16s-1. These values agree well with previous estimates based on o-H2D+ observations. The ζH2ion also shows a functional dependence on the column density of H2 across a full order of magnitude (~1022–1023 cm−2). The estimated values of ζH2ion decrease overall for increasing N(H2), as predicted by theoretical models. Conclusions. The results delivered by our approach are comparable with theoretical predictions and previous independent studies. This confirms the robustness of the analytical framework and promotes CO depletion as a viable proxy of o-H2D+. We also explore the main limitations of the method by varying the physical size of the gas crossed by the cosmic rays (i.e. the path length). By employing a path length obtained from low-resolution observations, we recover values of the ζH2ion that are well below any existing theoretical and observational prediction. This discrepancy highlights the need for interferometric observations in order to reliably constrain the ζH2ion at parsec scales as well. [ABSTRACT FROM AUTHOR]

We have started a measurement campaign of numerous methanol isotopologs in low-lying torsional states in order to provide extensive line lists for radio astronomical observations from an adequate spectroscopic model and to investigate how the intricate vibrationtorsion-rotation interactions manifest themselves in the spectra of different isotopic species. After CD3OH and CD3OD, we turn our focus to CH3OD, which is an important species for studying deuteration in prestellar cores and envelopes that enshroud protostars. Notably, deuteration is frequently viewed as a diagnostic tool for star formation. The measurements used in this study were obtained in two spectroscopic laboratories and cover large fractions of the 34 GHz-1.35 THz range. As done in previous studies, we employed a torsion-rotation Hamiltonian model for our analysis that is based on the rho-axis method. The resulting model describes the ground and first excited torsional states of CH3OD well up to quantum numbers J ⩽ 51 and Ka ⩽ 18. We derived a line list for radio astronomical observations from this model that is accurate up to at least 1.35 THz and should be sufficient for all types of radio astronomical searches for this methanol isotopolog in these two lowest torsional states. This line list was applied to a reinvestigation of CH3OD in data from the Protostellar Interferometric Line Survey of IRAS 16293–2422 obtained with the Atacama Large Millimeter/submillimeter Array. The new accurately determined value for the column density of CH3OD implies that the deuteration in methanol differs in its two functional groups by a factor of ~7.5. [ABSTRACT FROM AUTHOR]

Context. The hydrogen deuteride (HD) molecule is an important deuterium tracer in astrophysical studies. The atmospheres of gas giants are dominated by molecular hydrogen, and the simultaneous observation of H2 and HD lines provides reliable information on the D/H ratios on these planets. The reference spectroscopic parameters play a crucial role in such studies. Under the thermodynamic conditions encountered in these atmospheres, spectroscopic studies of HD require not only the knowledge of line intensities and positions but also accurate reference data on pressure-induced line shapes and shifts. Aims. Our aim is to provide accurate collision-induced line-shape parameters for HD lines that cover any thermodynamic conditions relevant to the atmospheres of giant planets, namely any relevant temperature, pressure, and perturbing gas composition (the H2–He mixture). Methods. We performed quantum-scattering calculations on our new, highly accurate ab initio potential energy surface (PES), and we used scattering S matrices obtained in this way to determine the collision-induced line-shape parameters. We used cavity ring-down spectroscopy to validate our theoretical methodology. Results. We report accurate collision-induced line-shape parameters for the pure rotational R(0), R(1), and R(2) lines, the most relevant HD lines for investigations of the atmospheres of the giant planets. Besides the basic Voigt-profile collisional parameters (i.e., the broadening and shift parameters), we also report their speed dependences and the complex Dicke parameter, which can influence the effective width and height of the HD lines up to almost a factor of 2 for giant planet conditions. The sub-percent-level accuracy reached in this work is a considerable improvement over previously available data. All the reported parameters (and their temperature dependences) are consistent with the HITRAN database format, hence allowing for the use of the HITRAN Application Programming Interface (HAPI) for generating the beyond-Voigt spectra of HD. [ABSTRACT FROM AUTHOR]

This study presents calculations for cross sections of the vibrational excitation of H2O(X1A1) via electron impact. The theoretical approach employed here is based on first principles only, combining electron-scattering calculations performed using the UK R-matrix codes for several geometries of the target molecule, three-dimensional (3D) vibrational states of H2O, and 3D vibrational frame transformation. The aim is to represent the scattering matrix for the electron incident of the molecule. The vibrational wave functions were obtained numerically, without the normal-mode approximation, so that the interactions and transitions between vibrational states assigned to different normal modes could be accounted for. The thermally averaged rate coefficients were derived from the calculated cross sections for temperatures in the 10–10 000 K interval and analytical fits for rate coefficients were also provided. We assessed the uncertainty estimations of the obtained data for subsequent applications of the rate coefficients in modelling the non-local thermal equilibrium (non-LTE) spectra of water in various astrophysical environments. [ABSTRACT FROM AUTHOR]

Context. Among the silicon-bearing species discovered in the interstellar medium, SiS and SiO stand out as key tracers due to their distinct chemistry and variable abundances in interstellar and circumstellar environments. Nevertheless, while the origins of SiO are well documented, the SiS chemistry remains relatively unexplored. Aims. Our objective is to enhance the network of Si- and S-bearing chemical reactions for a gas-grain model in molecular clouds, encompassing both low and high metallicities. To achieve this, we calculated the energies and rate coefficients for six neutral atom-diatom reactions involved in the SiCS triatomic system, with a special focus on the C+SiS and S+SiC collisions. Methods. We employed the coupled-cluster method with single and double substitutions and a perturbative treatment of triple substitutions (CCSD(T)) refined at the explicitly correlated CCSD(T)-F12 level. With these computational results in conjunction with supplementary data from the literature, we construct an extended network of neutral-neutral chemical reactions involving Si- and S-bearing molecules. To assess the impact of these chemical reactions, we performed time-dependent models employing the Nautilus gas-grain code, setting the gas temperature to 10 K and the H2 density to 2 × 104 cm−3. The models considered two initial abundance scenarios, corresponding to low- and high-metallicity levels. Abundances were computed using both the default chemical network and the constrained network, enriched with newly calculated reactions. Results. The temperature dependence for the reactions involving SiS were modelled to the k(T) = α (T/300)β exp (−γ/T) expression, and the coefficients are provided for the first time. The high-metallicity models significantly boost the SiS production, resulting in abundances nearly four orders of magnitude higher compared to low-metallicity models. Higher initial abundances of C, S, and Si, roughly ~2, 190, and 210 times higher, respectively, contribute to this. Around the age of 103 yr, destruction mechanisms become relevant, impacting the abundance of SiS. The proposed production reaction S + SiC → C + SiS, mitigates these effects in later stages. By expanding the gas reaction network using a high-metallicity model, we derived estimates for the abundances of observed interstellar molecules, including SiO, SO, and SO2. Conclusions. We demonstrate the significance of both SiC+S and C+SiS channels in the SiS chemistry. Notably, the inclusion of neutral-neutral mechanisms, particularly via Si+HS and S+SiC channels, played a pivotal role in determining SiS abundance. These mechanisms carry a significance level on a par with that of the well-known and fast ion-neutral reactions. [ABSTRACT FROM AUTHOR]

Spectral synthesis codes are essential for inferring stellar parameters and detailed chemical abundances. These codes require many physical inputs to predict an emergent spectrum. Developers adopt the best measurements of those inputs at the time they release their code, but those measurements usually improve over time faster than the software is updated. In general, the impact of using incorrect or uncertain dissociation energies is largely unknown. Here, we evaluate how incorrect dissociation energies impact abundances measured from C2, CN, CH, TiO, and MgO features. For each molecule, we synthesized optical spectra of FGKM-type main-sequence and giant stars using the literature dissociation energy and an incorrect (perturbed) dissociation energy. We find that the uncertainties in the dissociation energies adopted by spectral synthesis codes for CN, CH, TiO, and MgO lead to negligible differences in flux or abundance. C2 is the only diatomic molecule where the uncertainty of the inputted dissociation energy translates to a significant difference in flux and carbon abundance differences of up to 0.2 dex. For solar-like stars, the impact on carbon abundance is up to 0.09 dex. These large abundance differences demonstrate the importance of updating the inputs adopted by spectral synthesis codes, as well as a consensus on appropriate values between different codes. [ABSTRACT FROM AUTHOR]

Imidogen (NH) is a reactive molecule whose presence in astrochemical environments is of interest due to its role in the formation of nitrogen-containing molecules and as a potential probe of nitrogen abundance. Spectroscopic NH monitoring is useful for Earth-based combustion and photolysis processes of ammonia and other nitrogen-containing species. NH is also relevant to ultracold molecular physics and plasma studies. To enable these diverse applications, high-quality molecular spectroscopic data are required. Here, a new line list with significant advantages over existing data is presented. Most notably, this line list models isotopologue spectroscopy and forbidden transitions (important for NH visible absorption), alongside some overall improvements to accuracy and completeness. This approach takes advantage of existing experimental data (from a previous MARVEL compilation) and perturbative line lists together with new MRCI ab initio electronic data. These are used to produce a novel variational spectroscopic model and trihybrid line list for the main 14N1H isotopologue, as well as isotopologue-extrapolated hybrid line lists for the 14N2H, 15N1H, and 15N2H isotopologues. The new 14N1H ExoMol-style trihybrid line list, kNigHt , comprises 4076 energy levels (1078 experimental) and 327 014 transitions up to 47 500 cm−1 (211 nm) between five low-lying electronic states (X 3Σ−, a 1Δ, b 1Σ+, A 3Π, and c 1Π). For most anticipated applications aside from far-infrared studies, this line list will be of sufficient quality; any improvements should focus on the b 1Σ+ energies, and the a 1Δ – A 3Π and b 1Σ+ – A 3Π spin–orbit couplings. [ABSTRACT FROM AUTHOR]

The presence in the interstellar medium of several imines suggests that other molecules of the same family could be present as well. The propargylimine molecule (HCCCHNH), which arises from CCH substitution on the C atom of methanimine (H2CNH), the simplest imine, has been recently detected in space. Therefore, the analogous CCH derivative substituted on the N atom, known as N-ethynylmethanimine (H2CNCCH), is a good candidate to be observed as well. To allow for its astronomical detection we have investigated its laboratory rotational spectra. The species has been produced by an electric discharge of acetonitrile (CH3CN) and acetylene (HCCH) in argon, and its rotational spectrum between 9 and 40 GHz has been characterized using a Balle–Flygare narrow band-type Fourier-transform microwave spectrometer. The spectral analysis allowed us to derive accurate spectroscopic parameters to obtain reliable frequency predictions for astronomical searches in different sources. We searched for H2CNCCH in several molecular clouds, G+0.693−0.027, L483, and TMC-1, but did not detect it. The upper limits to its abundance derived are consistent with a preference of the CCH substitution of H2CNH on the C atom rather than on the N atom, in line with quantum chemical calculations on the reaction between CCH and H2CNH. [ABSTRACT FROM AUTHOR]

Hydrogen chloride (HCl) is a key repository of chlorine in the interstellar medium. Accurate determinations of its abundance are critical to assessing the chlorine elemental abundance and constraining stellar nucleosynthesis models. To aid in modeling recent and future observations of HCl rovibrational spectra, we present cross sections and rate coefficients for collisions between HCl and molecular hydrogen. Transitions between rovibrational states of HCl are considered for temperatures ranging from 10 to 3000 K. Cross sections are computed using a full dimensional quantum close-coupling (CC) method and a reduced dimensionality coupled-states (CS) approach. The CS results, benchmarked against the CC results, are used with a recoupling approach to calculate hyperfine-resolved rate coefficients for rovibrational transitions of HCl induced by H2. The rate coefficients will allow for a better determination of the HCl abundance in the interstellar medium and an improved understanding of interstellar chlorine chemistry. We demonstrate the utility of the new rate coefficients in a nonthermodynamic equilibrium radiative transfer model applied to observations of HCl rovibrational transitions in a circumstellar shell. [ABSTRACT FROM AUTHOR]

We have critically reviewed the literature pertaining to reactions that are significant for the chemistry of hydrogen-, deuterium-, and helium-bearing species in the homogeneous early Universe. For each reaction rate coefficient, we provide a fit in the modified-Arrhenius form, specifying the corresponding uncertainty and temperature range. This new network, limited to 21 reactions, should be the most reliable to date. Combined with accurate state-to-state rate coefficients for inelastic and reactive collisions involving H2 and HD, it allows us for the first time to follow the evolution of the abundances of atomic and molecular species, level populations of H2 and HD, and the ortho:para ratio (OPR) of H2, in a self-consistent fashion during the adiabatic expansion of the universe. The abundances of H2 and HD change only marginally compared to previous models, indicating that the uncertainties on the main reaction rate coefficients have essentially been removed. We also find that the adiabatic expansion has a dramatic effect on the OPR of H2, which freezes-out at redshifts z ≲ 50. In contrast, at higher redshifts, the populations of the rotational levels of H2 and HD are predicted to be fully thermalized at the temperature of the cosmic background radiation field, a result that conflicts with some recent, independent calculations. This new network allows the chemistry of primordial gas to be followed during the early phase of collapse towards Population III star progenitors. [ABSTRACT FROM AUTHOR]

Despite hydrogen sulphide (H2S) has been predicted to be the major reservoir of S-bearing species on the icy mantles of interstellar grains, no solid H2S has been detected so far. A crucial parameter that governs whether or not a species remains frozen on to the grain mantles is its binding energy (BE). We present a new computational study of the H2S BE on a large amorphous water ice surface, constituted by 200 water molecules. The resulting H2S BE distribution ranges from 57 K (0.5 kJ mol−1) to 2406 K (20.0 kJ mol−1), with the average μ = 984 K (8.2 kJ mol−1). We discuss the reasons why the low bound of the newly computed BE distribution, which testifies to the very weak interaction of H2S with the ice surface, has never been found by previous theoretical or experimental works before. In addition, the low H2S BEs may also explain why frozen H2S is not detected in interstellar ices. Following previous molecular dynamics studies that show that the energy of reactions occurring on ice surfaces is quickly absorbed by the water molecules of the ice and conservatively assuming that 10 per cent of the HS + H → H2S formation energy (−369.5 kJ mol−1) is left to the newly formed H2S, its energy is more than twice the largest BE and five times the average BE and, hence, H2S will most likely leave the water surface. [ABSTRACT FROM AUTHOR]

A new molecular line list covering wavelengths λ > 1  μ m (the 0–10 000 cm−1 range) for the main isotopologue of carbonyl sulphide 16O12C32S is presented. The OCS line list, named OYT8, contains almost 2.5 billion transitions between 2.4 million rotation-vibration energy levels with the total angular momentum up to J  = 223. It is suitable for high-temperature environments up to T  = 2000 K. Line list calculations were performed with the variational nuclear motion code trove in conjunction with a highly accurate, empirically refined potential energy surface and a newly computed ab initio dipole moment surface of OCS. The OYT8 line list is adapted for high-resolution applications by replacing computed energy levels with empirically derived values of OCS where available. Comparisons of the OYT8 line list with other OCS line lists and spectra yields excellent agreement for both strong and weak spectroscopic bands. The increased coverage of the OYT8 line list and the many new spectral features that are available will greatly facilitate the future observation of OCS on exoplanets. Carbonyl sulphide joins a growing number of sulphur-bearing molecules available from the ExoMol database. The OYT8 line list along with the associated temperature- and pressure-dependent molecular opacities can be downloaded from www.exomol.com and the CDS astronomical database. [ABSTRACT FROM AUTHOR]

Anharmonic quantum chemical computations reveal a strong, narrow (width = 0.075 |$\mu$| m) band in the 4.3–4.5 |$\mu$| m region of the absorption spectra of the cyano-substituted polycyclic aromatic hydrocarbons (CN-PAHs) cyanonaphthalene, cyanoanthracene, cyanophenanthrene, and cyanopyrene. This narrow window with intense IR lines implies that CN-PAHs of various shapes and sizes offer little variation in both wavelength and intensity in this region. Subsequently, this band can be used as a tracer for CN-PAHs. The distinct features making up the band are assigned to mixed vibrational states consisting of the CN stretch fundamental and various combination bands, including in-plane CH bends, CC skeletal bends, and CC skeletal breathing motions. The extraordinarily large intrinsic intensity of the fundamental CN stretch is redistributed to nearby states via anharmonic coupling, which is readily captured when using second order vibrational perturbation theory with resonance polyad matrices. This redistribution of intensity leads to a complex spectrum. The intense bands in this wavelength region may contribute to the baseline continuum and undulating macroscopic structure seen in recent JWST NIRSpec observations. [ABSTRACT FROM AUTHOR]

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Oral cavity squamous cell carcinoma (OCSCC) predominantly affects the tongue and the floor of the mouth, primarily in patients over 50 years of age. Incidence and mortality rates vary significantly worldwide, influenced by geographic areas and demographic characteristics. Epidemiological studies revealed an increase in incidence of OCSCC among young adults (YA)

Context. The collisional (de-)excitation of H2 by He plays an important role in the thermal balance and chemistry of various astro-physical environments, making accurate rate coefficients essential for interpreting observations of the interstellar medium. Aims. Our goal is to utilize a state-of-the-art potential energy surface (PES) to provide comprehensive state-to-state rate coefficients for He-induced transitions among rovibrational levels of H2. Methods. We performed quantum scattering calculations for the H2-He system. Thus, we were able to provide state-to-state rate coefficients for 1059 transitions between rovibrational levels of H2, with internal energies up to ≃15 000 cm−1, for temperatures ranging from 20 to 8000 K. Results. Our results demonstrate a good agreement with previous calculations for pure rotational transitions between low-lying rotational levels. However, we do find significant discrepancies for rovibrational processes involving highly-excited rotational and vibrational states. We attribute these differences to two key factors: (1) the broader range of intramolecular distances covered by ab initio points and (2) the superior accuracy of the PES, resulting from the utilization of the state-of-the-art quantum chemistry methods, compared to previous lower-level calculations. Conclusions. Radiative transfer calculations performed with the new collisional data indicate that the population of rotational levels in excited vibrational states experiences significant modifications, highlighting the critical need for this updated dataset in models of high-temperature astrophysical environments. [ABSTRACT FROM AUTHOR]

Cosmic infrared emission and absorption spectra often carry a well-defined and invariant 6.2  |$\mu \rm m$| band that has been proposed to emanate from very small dust grains that may carry polyaromatic hydrocarbons. Hemoglycin, a well-defined polymer of glycine that also contains iron, has been found in meteorites of the primordial CV3 class and therefore originated in the solar protoplanetary disc. Here, we suggest that the polymer hemoglycin should also be considered as a source of the cosmic 6.2  |$\mu{\rm m}$| emission and absorption. In quantum calculations, the principal amide I infrared absorption band of hemoglycin is centred, before splitting, at 6.0 |$\mu\rm m$|⁠. Multiple hemoglycin polymers interact to split amide I into the strong (a -) band in the region of 6.2 |$\mu\rm m$| and the much weaker (a +) band in the region of 5.8 |$\mu\rm m$|⁠. Experimentally, these two components are seen in extracts of the Sutter's Mill meteorite and in stromatolite ooid. The two 11-mer glycine antiparallel chains of hemoglycin have an exact structural analogue in antiparallel poly- l -lysine beta sheet crystals which in the laboratory have an (a -) absorption peak at 6.21 |$\mu\rm m$|⁠. This wavelength coincidence, the demonstrated propensity of hemoglycin 4.9 nm rods to form accreting lattice structures, and its proven existence in the solar protoplanetary disc suggest that the cosmic 6.2 |$\mu\rm m$| emission and absorption could be from small grains that are hemoglycin lattices or shell-like vesicles carrying internal organic molecules of various types. Calculated hemoglycin ultraviolet absorptions associated with iron in the molecule match the observed ultraviolet extinction feature at nominal 2175 Å. [ABSTRACT FROM AUTHOR]

The recent discovery of 1-propanol (CH3CH2CH2OH) in the interstellar medium (ISM) is of tremendous interest since fatty alcohols have been proposed as constituents of proto-cell membranes. Motivated by this discovery, we present the laboratory mid-infrared (MIR) and vacuum ultraviolet (VUV) absorption spectra of 1-propanol ice under astrochemical conditions, mimicking an icy mantle on cold dust in the ISM. Both MIR and VUV spectra were recorded at ultrahigh vacuum of ∼10-9 mbar and at temperatures ranging from 10 K to sublimation. The morphology of the 1-propanol ice deposited at 10 K was amorphous. By warming the ice to temperatures of 140 K and above, with subsequent recording of IR spectra, we observe complete sublimation of 1-propanol molecules from the substrate around 170 K. No amorphous-to-crystalline phase change was observed upon warming to higher temperatures. Additionally, we observe the IR and VUV signatures of 1-propanol ice on the substrate well beyond its melting point (147 K). To the best of our knowledge, this is the first reported observation of a molecular ice staying well beyond its melting point under such conditions. This result shows that the morphology of icy mantles on ISM cold dust grains is more complex than previously thought. Our atomistic molecular dynamics simulations capture the experimental trends and shed light on the microscopic origin of this unusual phase behaviour of 1-propanol. [ABSTRACT FROM AUTHOR]

Summary: Chickpea is one of the most important legume crops in Ethiopia; however, its production is far below the mean international chickpea production due to biotic and abiotic stressors. Plant-parasitic nematode infestation is extensive in chickpea-growing areas worldwide. The distribution and population density of plant-parasitic nematodes in chickpea were determined during the September-December 2021 growing season. Ten plant-parasitic nematode taxa were identified from 27 localities across ten districts in the main chickpea-growing areas in Ethiopia. Pratylenchus had the highest prominence values, followed by Rotylenchulus and Meloidogyne spp. Helicotylenchus , Hoplolaimus , Scutellonema and Quinisulcius were more prevalent than Criconemoides and Ditylenchus. Sequences of different molecular markers, including D2-D3 of 28S rDNA, ITS of rDNA, and COI and Nad5 of mtDNA, revealed the presence of Meloidogyne javanica , Rotylenchulus parvus , Scutellonema clathricaudatum and Helicotylenchus caudatus. Helicotylenchus caudatus and R. parvus are the first reports from Ethiopia and chickpea, while S. clathricaudatum is the first report for chickpea. This study provides essential baseline information of nematode pest occurrence on chickpea in Ethiopia. This information will raise awareness among growers, agricultural officers, and extension advisors, enabling them to develop effective nematode management strategies for the chickpea production system in Ethiopia. [ABSTRACT FROM AUTHOR]

The relationships among the Neotropical Diplotaxini and homology of revised and new taxa are revisited with parsimony analyses based on morphological characters, and probabilistic analyses based on concatenated ITS2 and COI genes. Neotropical Diplotaxini is now composed of five monophyletic genera: Pacuvia, Pachrodema, Homalochilus, Liogenys , and Careocallus gen. nov.. Pseudodiplotaxis is here transferred to incertae sedis of Melolonthinae. Careocallus is the sister genus of Liogenys and is composed of Careocallus tehuelche sp. nov. and Careocallus densicollis sp. nov. Sister phylogenetic relationship between Homalochilus and the rest of genera except Pacuvia is revealed. Homalochilus sensu nov. is comprised by Homalochilus punctatostriatus and Homalochilus nigripennis sp. nov. This genus recovered its monophyly by transferring Homalochilus niger to Liogenys , as Liogenys niger comb. nov. and this name is also synonymized with L. morio. The type species of Homalochilus is emended to be H. punctatostriatus. A neotype (Liogenys morio) and lectotypes (H. punctatostriatus, H. niger) are designated. Dichotomious key to Neotropical Diplotaxini genera and to species of Homalochilus and Careocallus are presented. Sequences and phylogenetic signals for Neotropical melolonthines are reported for the first time. [ABSTRACT FROM AUTHOR]

To probe the physical conditions in molecular clouds, observations of the rotational transitions of a molecular system are very important. Thus, accurate modelling of the emission spectra of silicon carbides requires the calculation of collision rate coefficients for its systems. We determine here, the collisional rate coefficients for the excitation of SiC4 by He using a new potential energy surface. The state-to-state rate coefficients between the lower levels (j ≤ 28) are calculated using the coupled-channel and coupled-state methods for temperatures ranging from 5 to 300 K. Finally, we model the excitation of the SiC4 radical in cold molecular clouds and star-forming regions using a radiative transfer model. For this purpose, the new rate coefficients are used to estimate the molecular abundances in interstellar clouds. Therefore, we recommend the use of this new data set in any astrophysical model of SiC4 radical excitation. [ABSTRACT FROM AUTHOR]