Related papers: Density Distribution in the Liquid Hg-Sapphire Int…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V2O3 in the vicinity of an interface to Al2O3. The interface is modeled by a heterostructure setup of alternating vanadate and…
We examine the properties of atomic hydrogen (HI) associated with galaxies in the EAGLE simulations of galaxy formation. EAGLE's feedback parameters were calibrated to reproduce the stellar mass function and galaxy sizes at $z=0.1$, and we…
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…
Chemical reactions and biological processes are often governed by the structure and transport dynamics of the interface between two liquid phases. Despite their importance, our microscopic understanding of liquid-liquid interfaces has been…
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
The propagation-effects reshaping the excitation pulse are known to exhibit a strong influence on the high-harmonic generation (HHG) in solid-state media. Previous measurements showed that the mid-infrared pulse dynamics, most importantly…
We present the implementation of a halo based method for the reconstruction of the cosmic mass density field. The method employs the mass density distribution of dark matter haloes and its environments computed from cosmological N-body…
We measure the near-resonant transmission of light through a dense medium of potassium vapor confined in a cell with nanometer thickness in order to investigate the origin and validity of the collective Lamb-shift. A complete model…
We characterize the column density probability distributions functions (PDFs) of the atomic hydrogen gas, HI, associated with seven Galactic molecular clouds (MCs). We use 21 cm observations from the Leiden/Argentine/Bonn Galactic HI Survey…
First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…
Spatially resolved HI studies of dwarf galaxies have provided a wealth of precision data. However these high-quality, resolved observations are only possible for handful of dwarf galaxies in the Local Volume. Future HI surveys are unlikely…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
Understanding crack propagation in structures subjected to fluid loads is crucial in various engineering applications, ranging from underwater pipelines to aircraft components. This study investigates the dynamic response of structures,…
This study delves into the intriguing properties of 1H/1T-TaS$_2$ van der Waals heterostructure, focusing on the transparency of the 1H layer to the Charge Density Wave of the underlying 1T layer. Despite the sizable interlayer separation…
We have given theoretical expressions for the forces exerted on a quasi-2D flat and smooth solid plate immersed into a liquid pool of a simple liquid. All forces given by the theory, the local forces on the top, the contact line and the…