Related papers: Polarization induced water molecule dissociation b…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically…
Fragments from organic molecule dissociation (such as reactive ions and radicals) can form interstellar complex molecules like amino acids. The goal of this work is to experimentally study photoionization and photodissociation processes of…
We studied dissociation reactions of electron impact on water vapor for several fragment species at optical and near ultraviolet wavelengths (200 - 850 nm). The resulting spectrum is dominated by the Hydrogen Balmer series, by the OH (A…
Water is abundantly present in the Universe. It is the main component of interstellar ice mantles and a key ingredient for life. Water in space is mainly formed through surface reactions. Three formation routes have been proposed in the…
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
We determine the impact of electron solvation on D$_2$O structures adsorbed on Cu(111) with low temperature scanning tunneling microscopy, two-photon photoemission, and ab initio theory. UV photons generating solvated electrons lead not…
Entanglement enables many promising applications in quantum technology. Devising new generation methods and harnessing entanglement are prerequisites for practical applications. Here we realize a distinct polarization-entangled source by…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
Blue energy relies on the chemical potential difference generated between solutions of high and low ionic strength and would provide a sun-and-wind independent energy source at estuaries around the world. Converting this osmotic energy…
Doping to induce suitable impurity levels is an effective strategy to achieve highly efficient photocatalytic overall water splitting (POWS). However, to predict the position of impurity levels, it is not enough to only depend on the…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
As the extremely-sized nanocrystals and nanopores, an adatom M and atomic vacancy V exhibit extraordinary capability of catalysis with however little knowledge about the catalyst-reactant interfacial bonding dynamics. With the aid of DFT…
Sources of entanglement are an enabling resource in quantum technology, and pushing the limits of generation rate and quality of entanglement is a necessary pre-requisite towards practical applications. Here, we present an ultra-bright…
We study the response of a spherical colloid under alternating electric fields (AC-fields) by mesoscopic simulation method, accounting in full for hydrodynamic and electrostatic interactions. We focus on a special case of uncharged…
The oxidation of CO on single Pd atoms anchored to MgO(100) surface oxygen vacancies is studied with temperature-programmed-reaction mass-spectrometry and infrared spectroscopy. In one-heating-cycle experiments CO$_2$, formed from O$_2$ and…
Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present…
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 =…