Related papers: Hydrogen transfer reactions of interstellar Comple…
We propose a method for controlling a class of low temperature chemical reactions. Specifically, we show the hydrogen abstraction channel in the reaction of formaldehyde (H$_{2}$CO) and the hydroxyl radical (OH) can be controlled through…
Complex organic molecules (COMs) can be produced by energetic processing of interstellar ice mantles accreted on top of dust grains. Two COMs with proposed energetic ice formation pathways are formamide and acetaldehyde. Both have been…
The Herschel Space Observatory's recent detections of water vapor in the cold, dense cloud L1544 allow a direct comparison between observations and chemical models for oxygen species in conditions just before star formation. We explain a…
In our recent papers (Kereslidze et all 2019a, 2021) a non-standard quasi-molecular mechanism was suggested and applied to treat the cosmological recombination. It was assumed that in the pre-recombination stage of evolution of the Universe…
Recent observations have revealed the existence of Complex Organic Molecules (COMs) in cold dense cores and prestellar cores. The presence of these molecules in such cold conditions is not well understood and remains a matter of debate…
We calculated reaction rate constants including atom tunneling for the hydrogen abstraction reaction CH3OH+H -> CH2OH+H2 with the instanton method. The potential energy was fitted by a neural network, that was trained to…
Time-dependent wave packet calculations for the reaction H+HCl and its isotopic reactions are carried out on the potential energy surface (PES) of Bian and Werner (BW2) [Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220]. Reaction…
Computing reaction rates in biomolecular systems is a common goal of molecular dynamics simulations. The reactions considered often involve conformational changes in the molecule, either changes in the structure of a protein or the relative…
The deexcitation of exotic hydrogen atoms in highly excited states in collisions with hydrogen molecules has been studied using the classical-trajectory Monte Carlo method. The Coulomb transitions with large change of principal quantum…
A magnetohydrodynamic model of a steady, transverse C-type shock in a dense molecular cloud is presented. A complete gas-grain chemical network is taken into account: the gas-phase chemistry, the adsorption of gas species on dust grains,…
We present the results of astrochemical modeling of complex organic molecules (COMs) in the ice and gas of the prestellar core L1544 with the recently updated MONACO rate equations-based model. The model includes, in particular,…
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n =…
The detection of complex organic molecules (COMs) toward dense, collapsing prestellar cores has sparked interest in the fields of astrochemistry and astrobiology, yet the mechanisms for COM formation are still debated. It was originally…
Complex organic molecules (COMs) are thought to form on icy dust grains in the earliest phase of star formation. The evolution of these COMs from the youngest Class 0/I protostellar phases toward the more evolved Class II phase is still not…
We present new calculations of the inhomogeneous process of cosmological reionization by carefully following the radiative transfer in pre-computed hydrodynamical simulations of galaxy formation. These new computations represent an…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
Interstellar formamide (NH2CHO) has recently attracted significant attention due to its potential role as a molecular building block in the formation of precursor biomolecules relevant for the origin of life. Its formation, whether on the…
Methanol and its precursor formaldehyde are among the most studied organic molecules in the interstellar medium and are abundant in the gaseous and solid phases. We recently developed a model to simulate CO hydrogenation via H atoms on…