Related papers: Thermal Activation of Methane by MgO$^+$: Temperat…
Rate constants for the N + C2 reaction have been measured in a continuous supersonic flow reactor over the range 57 K to 296 K by the relative rate technique employing the N + OH - H + NO reaction as a reference. Excess concentrations of…
Methyl acetate (CH_3COOCH_3) has been recently observed by IRAM 30 m radio telescope in Orion though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate,…
We report in this review recent fully-quantum time-independent calculations of cross sections and rate constants for the gas phase ortho-to-para conversion of H$_2$ by H and H$^+$. Such processes are of crucial interest and importance in…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
The kinetics of the sorption and the subsequent desorption of 4He by the starting graphite oxide (GtO) and the thermally reduced graphene oxide samples (TRGO, Treduction = 200, 300, 500, 700 and 900 C) have been investigated in the…
Chemically _ driven isothermal close space vapour transport was used to prepare pure MoO2 films which were eventually converted to MoO3 by annealing in air. According to temperature_dependent Raman measurements, the MoO2/MoO3 phase…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
Quantum-state-controlled reactivity is a long-standing goal in the field of physical chemistry. In this work, we explore the vibrational-state-dependent behavior of the ion-molecule reaction between O2+ in distinct vibrational states and…
We report the first measurement of the temperature dependence of muon transfer rate from $\mu$p atoms to oxygen between 100 and 300 K. Data were obtained from the X-ray spectra of delayed events in gaseous target H$_2$/O$_2$ exposed to a…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
Optical pumping of molecules provides unique opportunities for control of chemical reactions at a wide range of rotational energies. This work reports a chemical reaction with extreme rotational excitation of a reactant and its kinetic…
The first measurement of the temperature dependence of the muon transfer rate from muonic hydrogen to oxygen was performed by the FAMU collaboration in 2016. The results provide evidence that the transfer rate rises with the temperature in…
A new hot line list is calculated for $^{12}$CH$_4$ in its ground electronic state. This line list, called 10to10, contains 9.8 billion transitions and should be complete for temperatures up to 1500 K. It covers the wavelengths longer than…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…
Methanol is the most complex molecule securely identified in interstellar ices and is a key chemical species for understanding chemical complexity in astrophysical environments. Important aspects of the methanol ice photochemistry are still…
The excitation functions of $K^+$ and $K^-$ mesons in heavy ion collisions are studied within a statistical model assuming chemical and thermal equilibrium with exact strangeness conservation. At low incident energies the associate…
Considering high-temperature heating, the equations of transient heat conduction model require an adaptation, i.e. the dependence of thermophysical parameters of the model on the temperature is to be identified for each specific material to…