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We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
Internal gravity waves (IGWs) have been shown to contribute to the transport of chemical elements in stars with a convective core and radiative envelope. Recent 2D hydrodynamical simulations of convection in intermediate-mass stars have…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a…
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…
Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…
We report the observation of a stepwise "melting" of the low-temperature Na-vacancy order in the layered transition metal oxide Na0.7CoO2. High-resolution neutron powder diffraction indicates the existence of two first-order structural…
We present calculations of the one-loop vacuum polarization correction (Uehling potential) for the three-body problem in the NRQED formalism. The case of one-electron molecular systems is considered. Numerical results of the vacuum…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
It has been over a decade since the first experimental data from gold nuclei collisions at the Relativistic Heavy Ion Collider suggested hydrodynamic behavior. While early ideal hydrodynamical models were surprisingly accurate in their…
Ion transport through narrow water--filled channels is impeded by a high electrostatic barrier. The latter originates from the large ratio of the dielectric constants of the water and a surrounding media. We show that ``doping'', i.e.…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
First detections of thermal water vapor absorption lines have been made toward Orion IRc2 using the Short Wavelength Spectrometer (SWS) on board the Infrared Space Observatory (ISO). Grating spectra covering wavelengths 25-45 micron yield…
The $GW$ approximation is based on the neglect of vertex corrections, which appear in the exact self-energy and the exact polarizability. Here, we investigate the importance of vertex corrections in the polarizability only. We calculate the…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
Two atomic models of non-stoichiometric metal diborides M$_{1-x}$B$_2$ are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron which is placed in cation vacancy site. We have performed…
The model is constructed of the propagation of gamma-ray burst radiation through a dense molecular cloud. The main processes of the interaction of the radiation with the interstellar gas are taken into account in the simulations: the…
We investigate optimized vertical ion-shuttling protocols for trapped-ion applications across a range of ion-trap experiments, including three-dimensional gradient-measurement sensors, on-chip ion fluorescence collection and imaging,…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of…