Related papers: Polarization induced water molecule dissociation b…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
We present a multilateral theoretical study of bound polarons in oxide compounds MgO and \alpha-Al_2O_3 (corundum). A continuum theory at arbitrary electron-phonon coupling is used for calculation of the energies of thermal dissociation,…
Anion and cation emission following water dissociation was studied for 6.6-keV $^{16}$O$^{+}$ + H$_{2}$O collisions. Absolute cross sections for the emission of all positively and negatively charged fragments, differential in both energy…
We investigate the polarization of the electron beam acquired during the inelastic resonant scattering on hydrogen-like ions initially being in the ground state. The formation and subsequent Auger decay of the intermediate (3l3l') doubly…
Radiation-induced damage of biological matter is an ubiquitous problem in nature. The influence of the hydration environment is widely discussed, but its exact role remains elusive. Utilising well defined solvated-molecule aggregates, we…
We report the discovery of photomolecular effect: cleavage of water clusters off surfaces by photons. This effect is demonstrated through surprising absorption of partially wetted hydrogel in the visible spectrum where both water and…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a newly developed statistical model for inelastic electron…
Molecular predissociation is the spontaneous, nonradiative bond breaking process that can occur upon excitation. In the context of laser cooling, predissociation is an unwanted consequence of molecular structure that limits the ability to…
Photon-photon interactions mediated by an atomic gas can effect efficient polarization exchanges between two beams, leaving the medium exactly in its initial state. In, e.g., hydrogen, the distance required for macroscopic exchange is of…
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The…
Several diatomic transition metal oxides, rare-earth metal oxides and fluorides have the unusual property that their bond dissociation energy is larger than their ionization energy. In these molecules, bound levels above the ionization…
Photodissociation of a molecule produces a spatial distribution of photofragments determined by the molecular structure and the characteristics of the dissociating light. Performing this basic chemical reaction at ultracold temperatures…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
The directional control of molecular dissociation with the laser electric field waveform is a paradigm and was demonstrated for a variety of molecules. In most cases, the directional control occurs via a dissociative ionization pathway. The…
The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…
Understanding how soft matter systems, including biological ones, can develop collective electromagnetic phenomena under external fields at ambient conditions remains a central challenge, as thermal fluctuations are generally expected to…
The energy acquisition based on resonant excitations are of great importance in chemical and biological systems. Here, the intramolecular resonant absorption of polarized mid-infrared pulses by bulk water and surface water is investigated…
Water in contact with mineral interfaces is important for a variety of different processes. Here, we present a combined theoretical-experimental study which provides a quantitative, molecular-level understanding of the ubiquitous and…
Water oxidation of photosynthesis at the oxygen evolving complex (OEC) is driven by the polarization field induced by the photoelectric hole. By highlighting the role of the polarization field in reshaping the spin and orbit potentials, we…