Related papers: Imaging an isolated water molecule using a single …
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
We use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
The hyperfine splitting of the ground state of H-, Li-, and B-like ions is investigated in details within the range of nuclear numbers Z = 7-28. The rigorous QED approach together with the large-scale configuration-interaction…
We study the effects of ions on the reorientation dynamics of liquid water with polarization-resolved femtosecond mid-infared spectroscopy. We probe the anisotropy of the excitation of the O-D stretch vibration of HDO molecules in solutions…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
We scrutinize the behavior of eigenvalues of an electron of Helium atom as it interacts with electric field directed along $z$-axis and exposed to linearly polarized intense laser field radiation. In order to achieve this, we freeze one…
The Herschel Space Observatory's recent detections of water vapor in the cold, dense cloud L1544 allow a direct comparison between observations and chemical models for oxygen species in conditions just before star formation. We explain a…
We explore from a theoretical perspective the dynamical response of small water clusters, (H$_2$O)$_n$H$_3$O$^+$ with $n=1,2,3$, to a short laser pulse for various frequencies, from infrared (IR) to ultra-violet (UV) and intensities (from…
We present a theoretical study of the low lying adiabatic relativistic electronic states of lanthanide monohydroxide (Ln-OH) molecules near their linear equilibrium geometries. We focus on heavy, magnetic DyOH and ErOH relevant to…
Amorphous solid water (ASW) is abundantly present in the interstellar medium, where it forms a mantle on interstellar dust particles and it is the precursor for cometary ices. In space, ASW acts as substrate for interstellar surface…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
Based on the frequency-domain theory, we put forward a method of imaging the complex symmetrical polyatomic molecules by using IR+XUV two-color laser fields. Although the wave function of a polyatomic molecule, such as SF6, is quite complex…
Understanding water deuterium fractionation is important for constraining the mechanisms of water formation in interstellar clouds. Observations of HDO and H$_2^{18}$O transitions were carried out towards the high-mass star-forming region…
A theoretical comparison of the electronic excitation and ionisation behaviour of molecular hydrogen oriented either parallel or perpendicular to a linear polarised laser pulse is performed. The investigation is based on a non-perturbative…
A recent paper by Zeidler et al. (PRL 107, 144501 (2011)) describes a neutron scattering experiment on water in which oxygen isotope substitution is successfully achieved for the first time. Differences between scattering patterns with…
We have investigated how the recently-developed water-leaching method for atomically-flat SrTiO3 (STO) substrates affects the transport properties of LaAlO3 (LAO) and STO heterointerfaces. Using pulsed laser deposition at identical growth…
Shape resonances in physics and chemistry arise from the spatial confinement of a particle by a potential barrier. In molecular photoionization, these barriers prevent the electron from escaping instantaneously, so that nuclei may move and…
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…