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We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…
Aims. Excitation of far-infrared and submillimetric molecular lines may originate from nonreactive collisions, chemical formation, or far infrared, near-infrared, and optical fluorescences. As a template, we investigate the impact of each…
We present results from the first molecular line survey to search for the fundamental complex organic molecule, methanol (CH$_{3}$OH), in 14 Class 0/I proto-brown dwarfs (proto-BDs). IRAM 30-m observations over the frequency range of 92-116…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
Voltage control of magnetism through electric field-induced oxygen motion (magneto-ionics) could represent a significant breakthrough in the pursuit for new strategies to enhance energy efficiency in a large variety of magnetic devices,…
The hydrogen abstraction reaction between H and H$_2$S, yielding HS and H$_2$ as products, has been studied within the framework of interstellar surface chemistry. High-temperature rate constants up to 2000 K are calculated in the gas phase…
The final step of the water formation network on interstellar grain surfaces starting from the H + O$_2$ route is the reaction between H and H$_2$O$_2$. This reaction is known to have a high activation energy and therefore at low…
Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar medium. However, the exhaustive exploration of a reactive network is often a daunting task,…
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
One of the key parameters determining the performance of a luminescent thermometer is its relative sensitivity. In ratiometric luminescence thermometry, high relative sensitivity to temperature variations is typically achieved when the two…
The atomic hydrogen formation channels of the C + C2H2 reaction have been investigated using a continuous supersonic flow reactor over the 52 K 296 K temperature range. H-atoms were detected directly at 121.567 nm by vacuum ultraviolet…
We present a (sub)millimeter line survey of the methanol maser outflow located in the massive star-forming region DR21(OH) carried out with the Submillimeter Array (SMA) at 217/227 GHz and 337/347 GHz. We find transitions from several…
Thermal rates for the C($^3$P) + O$_2$($^3 \Sigma_g^-$) $\leftrightarrow$ CO($^1 \Sigma^+$)+ O($^1$D)/O($^3$P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional,…
Densities, $\rho$, and kinematic viscosities, $\nu$, have been determined at atmospheric pressure and at (293.15-303.15) K for binary mixtures formed by methanol and one linear polyether of the type CH$_3$-O-(CH$_2$CH$_2$O)$_n$-CH$_3$ ($n$…
We study the formation of water and methanol in the dense cloud conditions to find the dependence of its production rate on the binding energies, reaction mechanisms, temperatures, and grain site number. We wish to find the effective grain…
Hydrogen, being the most abundant element, is the driver of many if not most reactions occurring on interstellar dust grains. In hydrogen atom addition reactions, the rate is usually determined by the surface kinetics of the hydrogen atom…
We present a potential of which the short-distance part is given by one gluon exchange plus perturbative one- and two-loop corrections and of which the large-distance part exhibits a temperature-dependent constant value. The Schrodinger…
The formation of CH+ in the interstellar medium has long been an outstanding problem in chemical models. In order to probe the physical conditions of the ISM in which CH+ forms, we propose the use of CH3+ observations. The pathway to…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…