Related papers: Reaction dynamics on amorphous solid water surface…
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…
OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H$_2$ molecules is among the final steps in the astrochemical reaction network starting…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…
Heat dissipation is ubiquitous in living systems, which constantly convert distinct forms of energy into each other. The transport of thermal energy in liquids and even within proteins is well understood but kinetic energy transfer across a…
Absorption of ultraviolet radiation by water ice coating interstellar grains can lead to dissociation and desorption of the ice molecules. These processes are thought to be important in the gas-grain chemistry in molecular clouds and…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Water is often viewed as a collection of monomers interacting electrostatically with each other. We compare the water proton momentum distributions from recent neutron scattering data with those calculated from two electronic structure…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
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…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
In recent years, phosphorus monoxide (PO) -- an important molecule for prebiotic chemistry -- has been detected in star-forming regions and in the comet 67P/Churyumov-Gerasimenko. These studies have revealed that, in the interstellar…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
Using a combination of photostimulated desorption and resonance-enhanced multiphoton ionization methods, the behaviors of OH radicals on the surface of interstellar ice analog was monitored at temperatures between 54 and 80 K. The OH number…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
Chemical processes on the surface of icy grains play an important role in the chemical evolution in molecular clouds. In particular, reactions involving non-energetic hydrogen atoms accreted from the gaseous phase have been extensively…