Quantum and statistical state-to-state studies of cold Ar + H collisions.

In this work we present new state-to-state integral scattering cross sections and initial-state selected rate coefficients for the Ar (S) + H (XΣ, = 0,) reactive system for collision energies up to 0.1 eV (with respect to the Ar (S) + H (XΣ, = 0, = 0) channel). To the best of our knowledge, these cross sections are the first fully state resolved ones that were obtained by performing time-independent quantum mechanical and quantum statistical calculations.

Vibrational energy transfer in ammonia-helium collisions.

While the rotational energy transfer of ammonia by rare gas atoms and hydrogen molecules has been the focus of many studies, little is known about its vibrational relaxation, even though transitions involving the umbrella bending mode have been observed in many astrophysical environments. Here we explore the vibrational relaxation of the umbrella mode of ammonia induced by collisions with helium atoms by means of the close-coupling method on an potential energy surface. We compute cross sections up to kinetic energies of 1500 cm and rate coefficients up to a temperature of 300 K for vibrational, rotational, and inversion transitions involving the lowest two vibrational states.

Long-Read Sequencing and Genome Assembly Pipeline of Two Clones (3D7, W2) Using Only the PromethION Sequencer from Oxford Nanopore Technologies without Whole-Genome Amplification.

Antimalarial drug resistance has become a real public health problem despite WHO measures. New sequencing technologies make it possible to investigate genomic variations associated with resistant phenotypes at the genome-wide scale. Based on the use of hemisynthetic nanopores, the PromethION technology from Oxford Nanopore Technologies can produce long-read sequences, in contrast to previous short-read technologies used as the gold standard to sequence Plasmodium.

Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results.

An updated version of the CO + CO potential energy surface from [R. Dawes, X. G.

Machine Learning Representations of the Three Lowest Adiabatic Electronic Potential Energy Surfaces for the ArH Reactive System.

In this work, we present Gaussian process regression machine learning representations of the three lowest coupled A' adiabatic electronic potential energy surfaces of the ArH reactive system in full dimensionality. Additionally, the nonadiabatic coupling matrix elements were calculated. These adiabatic potentials and their nonadiabatic couplings are necessary ingredients in the theoretical investigation of the nonadiabatic reaction dynamics of the Ar + H → ArH + H and Ar + H → ArH + H reactions, as well as the competing charge transfer process, Ar + H↔ Ar + H.

Interaction of CHCN and CHNC with He: Potential Energy Surfaces and Low-Energy Scattering.

Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CHCN) and methyl isocyanide (CHNC) of interest here, have been observed in various astrophysical environments. The accurate modeling of their abundance requires the calculation of rate coefficients for their collisional excitation with species such as He atoms or H molecules at low temperatures. In this work we compute new three-dimensional potential energy surfaces for the CHNC-He and CHCN-He van der Waals complexes by means of the explicitly correlated coupled cluster approach with single, double and perturbative triple excitation CCSD(T)/F12a in conjunction with the aug-cc-pVTZ basis set.

Charge Transfer Reactions between Water Isotopologues and Kr ions.

Astrochemical models often adopt capture theories to predict the behavior of experimentally unmeasured ion-molecule reactions. Here, reaction rate coefficients are reported for the charge transfer reactions of HO and DO molecules with cold, trapped Kr ions. Classical capture theory predictions are found to be in excellent agreement with the experimental findings.

Collisional energy transfer in the CO-CO system.

An accurate determination of the physical conditions in astrophysical environments relies on the modeling of molecular spectra. In such environments, densities can be so low ( ≪ 10 cm) that local thermodynamical equilibrium conditions cannot be maintained. Hence, radiative and collisional properties of molecules are needed to correctly model molecular spectra.

Outbreak of Cutaneous Leishmaniasis among military personnel in French Guiana, 2020: Clinical, phylogenetic, individual and environmental aspects.

Background: Cutaneous Leishmaniasis (CL) is endemic in French Guiana but cases are usually sporadic. An outbreak signal was issued on May 15th 2020 with 15 suspected cases after a military training course in the rainforest. An outbreak investigation was carried out.

Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes.

Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate fully quantum mechanical approaches, such as the close-coupling method. In this study, we report on the theoretical prediction of temperature-dependent state-to-state rate coefficients for these complex-mode processes, using a statistical quantum method. This statistical adiabatic channel model is benchmarked by a direct comparison using accurate rate coefficients from the literature for a number of systems (H + H, HD + H, SH + H, and CH + H) of interest in astrochemistry and astrophysics.

HD-H collisions: statistical and quantum state-to-state studies.

In the early Universe, the cooling mechanisms of the gas significantly rely on the HD abundance and excitation conditions. A proper modeling of its formation and destruction paths as well as its excitation by both radiative and collisional processes is then required to accurately describe the cooling mechanisms of the pristine gas. In such media, ion-molecule reactions are dominant.

Inverse kinetic isotope effects in the charge transfer reactions of ammonia with rare gas ions.

In the absence of experimental data, models of complex chemical environments rely on predicted reaction properties. Astrochemistry models, for example, typically adopt variants of capture theory to estimate the reactivity of ionic species present in interstellar environments. In this work, we examine astrochemically-relevant charge transfer reactions between two isotopologues of ammonia, NH and ND, and two rare gas ions, Kr and Ar.

Intermolecular dynamics of NH-rare gas complexes in the ν umbrella region of NH investigated by rovibrational laser jet-cooled spectroscopy and ab initio calculations.

High resolution jet-cooled spectroscopy experiments have been realized to investigate the intermolecular dynamics of van der Waals (vdW) heterodimers between NH and rare gas (Rg) atoms in the ν umbrella mode region of NH. With respect to a previous study dedicated to NH-Ar [Asselin et al. Mol.

Potential energy surface and bound states of the HO-HF complex.

We present the first global five-dimensional potential energy surface for the HO-HF dimer, a prototypical hydrogen bonded complex. Large scale ab initio calculations were carried out using the explicitly correlated coupled cluster approach with single- and double-excitations together with non-iterative perturbative treatment of triple excitations with the augmented correlation-consistent triple zeta basis sets, in which the water and hydrogen fluoride monomers were frozen at their vibrationally averaged geometries. The ab initio data points were fitted to obtain a global potential energy surface for the complex.

Molecular square dancing in CO-CO collisions.

Knowledge of rotational energy transfer (RET) involving carbon monoxide (CO) molecules is crucial for the interpretation of astrophysical data. As of now, our nearly perfect understanding of atom-molecule scattering shows that RET usually occurs by only a simple "bump" between partners. To advance molecular dynamics to the next step in complexity, we studied molecule-molecule scattering in great detail for collision between two CO molecules.

Inflammatory bowel disease symptoms at the time of anal fistula lead to the diagnosis of Crohn's disease.

Introduction: Most anal fistulas are crypto-glandular. Nevertheless, anal fistulas can reveal Crohn's disease (CD). The aim of our study was to evaluate the risk of developing CD in patients undergoing surgery for anal fistula.

Strong inverse kinetic isotope effect observed in ammonia charge exchange reactions.

Isotopic substitution has long been used to understand the detailed mechanisms of chemical reactions; normally the substitution of hydrogen by deuterium leads to a slower reaction. Here, we report our findings on the charge transfer collisions of cold [Formula: see text] ions and two isotopologues of ammonia, [Formula: see text] and [Formula: see text]. Deuterated ammonia is found to react more than three times faster than hydrogenated ammonia.

Complete Endoscopic Healing Associated With Better Outcomes Than Partial Endoscopic Healing in Patients With Crohn's Disease.

Background & Aims: Mucosal healing (MH) has been associated with good outcomes of patients with Crohn's disease (CD). It is not clear what levels of endoscopic healing, based on CD endoscopic index score (CDEIS), associate with different courses of disease progression. We assessed long-term outcomes of patients with CD according to different levels of MH.

Reactivity of Hydrated Hydroxide Anion Clusters with H and Rb: An ab Initio Study.

We present a theoretical investigation of the hydrated hydroxide anion clusters, OH(HO), and of the collisional complexes, H-OH(HO) and Rb-OH(HO) (with = 1-4). The MP2 and CCSD(T) methods are used to calculate interaction energies, optimized geometries, and vertical detachment energies. Parts of the potential energy surfaces are explored with a focus on the autodetachment region.