Related papers: Reaction Pathways of Water Dimer Following Single …
Water mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire of intrinsic reactivity. However, roaming, a fundamental…
Sets of systematic laboratory experiments are presented -- combining Ultra High Vacuum cryogenic and plasma-line deposition techniques -- that allow us to compare H/D isotopic effects in the reaction of H2O (D2O) ice with the hydroxyl…
Radiative cooling by molecules is a crucial process for hydrodynamic escape, as it can efficiently remove the thermal energy driving the outflow, acquired through X-ray and extreme UV absorption. Carbon oxides, such as CO and CO2, and their…
Ion beam therapy is one of the most progressive methods in cancer treatment. Studies of the water radiolysis process show that the most long-living species that occur in the medium of a biological cell under the action of ionizing…
This work demonstrates the tendency of two model PANH isomers to dimerize under pure ambient evaporative conditions and then undergo complex intracluster ion-molecule reactions to produce rich chemistry. Despite the population of such…
An understanding of the abundance and distribution of water vapor in the innermost region of protoplanetary disks is key to understanding the origin of habitable worlds and planetary systems. Past observations have shown H2O to be abundant…
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…
Water is a life-giving source, fundamental to human existence, yet, over a billion people lack access to clean drinking water. Present techniques for water treatment such as piped, treated water rely on time and resource intensive…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Water autoionization plays a critical role in determining pH and properties of various chemical and biological processes occurring in the water mediated environment. The strikingly unsymmetrical potential energy surface of the dissociation…
An atmospheric plasma torch has been supplied with a gaseous mixture of helium, water vapour and/or oxygen to study the production of reactive species within its flowing post-discharge, in particular hydrogen peroxide. The mechanisms…
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…
Some aspects of direct ion transfer across the water/1,2-dichloroethane are analyzed using a very simple model based on thermodynamic considerations. It was concluded that ion solvation by water molecules may occur in some particular cases…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
Photo-ionization is the accepted mechanism for the propagation of positive streamers in air though the parameters are not very well known; the efficiency of this mechanism largely depends on the presence of both nitrogen and oxygen. But…
Solvation, the result of the complicated interplay between solvent-solute and solvent-internal interactions, is one of the most important chemical processes. Consequently, a complete theoretical understanding of solvation seems a heroic…
Water and the hydroxyl radical are major constituents of the envelope of O-rich late-type stars. Transitions involving energy levels that are highly excited have been observed in both H$_2$O and OH. These and more recently discovered…
We examine the physical processes which are involved in the formation and stability of the anomalous states of water reported recently. The initial step of adding a small amount of ionic compound XY to pure water leads to the formation of…
We present and discuss a new computationally inexpensive method to study, within the single active electron approximation, the interaction of a complex system with an intense ultrashort laser pulse. As a first application, we consider the…
The recent application of electrosprays to characterize the air-water interface, along with the reports on dramatically accelerated chemical reactions in aqueous electrosprays, have sparked a broad interest. Herein, we report on…