Related papers: Interaction of hydrogen peroxide molecules with no…
In this perspective, we discuss a novel water-splitting scenario, namely the direct oxidation of water molecules by organic photooxidants in hydrogen-bonded chromophore-water complexes. In comparison with the established scenario of…
The differences in H2O2 production between conventional (CONV) and ultra-high dose rate (UHDR) irradiations in water radiolysis are still not fully understood. The lower levels of this radiolytic species, as a critical end product of water…
This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using…
This paper presents a comprehensive exposition of a spontaneous laser model for a resonant semi-classical system of radiation and ion cluster-solvated rotating water molecules, which have subtly variable moments of inertia. In this system,…
In this paper, the influence of chemi-ionization processes in $H^*(n \ge 2) + H(1s)$ collisions, as well as the influence of inverse chemi-recombination processes on hydrogen atom excited-state populations in solar photosphere, are compared…
The water molecule occurs in two nuclear-spin isomers that differ by the value of the total nuclear spin of the hydrogen atoms, i.e., $I=0$ for para-H$_2$O and $I=1$ for ortho-H$_2$O. Spectroscopic transitions between rovibrational states…
Ion-molecule reactions between clusters of H$_2$/D$_2$ and O$_2$ in liquid helium nanodroplets were initiated by electron-induced ionization (at 70 eV). Reaction products were detected by mass spectrometry and can be explained by a primary…
We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the…
Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…
In 2011, hydrogen peroxide (HOOH) was observed for the first time outside the solar system (Bergman et al., A&A, 2011, 531, L8). This detection appeared a posteriori quite natural, as HOOH is an intermediate product in the formation of…
There are views prevalent in the noncovalent chemistry literature that i) the O atom in molecules cannot form a chalcogen bond, and ii) if formed, this bond is very weak. We have shown in this study that these views are not necessarily true…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
The dissociative ionization of H2+ interacting with intense, femtosecond extreme-ultraviolet laser pulses is investigated theoretically. This is done by numerical propagation of the time-dependent Schr\"{o}dinger equation for a colinear…
Vibrational coupling is relevant not only for dissipation of excess energy after chemical reactions but also for elucidating molecular structure and dynamics. It is particularly important for OH stretch vibrational spectra of water, for…
The interaction between polyelectrolyte and ionic surfactant is of great importance in different areas of chemistry and biology. In this paper we present a theory of polyelectrolyte ionic-surfactant solutions. The new theory successfully…
The time-dependent Schr\"{o}dinger equation for the hydrogen atom and its interaction with coherent intense high-frequency short laser pulses is solved numerically exactly by propagating the single-electron wave packets. Thereby, the…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
We present an improved version of the Stillinger--David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…