Related papers: An Atomistic First-Principles Density Functional T…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency generation (SFG) spectroscopy is the most prominent tool…
Symmetric nuclear matter is studied in the self-consistent, in-medium $T$-matrix approach. One-body spectral function, optical potential, and scattering width are calculated. Properties of quasi-particle excitations at the Fermi surface are…
The study of biomolecular folding has been greatly advanced by single-molecule force spectroscopy (SMFS), which enables the observation of the dynamics of individual molecules. However, extracting quantitative models of fundamental…
We present a fiber-distributed model of the reinforcing collagen of the human cornea. The model describes the basic connections between the components of the tissue by defining an elementary block (cell) and upscaling it to the physical…
The non-Hermitian skin effect is fundamentally characterized by its sensitivity to boundary conditions, reflected in changes to the energy spectrum and boundary-localized eigenstates. Here, we demonstrate that a spatially inhomogeneous…
The atomic structure of well-ordered single steps on the Si(111)-\sqrt{3}\times\sqrt{3}-Sn surface and the dynamics of Sn adatoms in the vicinity of these steps was studied. The work was performed using low-temperature scanning tunneling…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and…
Photonic spin texture (PST), the spatial distribution of the spin angular momentum (SAM) of light, is connected to unique properties of light, such as optical skyrmions and topological optical N-invariants. There has been recent progress on…
Molecular dynamics simulations are used to study the capillary adhesion from a nonvolatile liquid meniscus between a spherical tip and a flat substrate. The atomic structure of the tip, the tip radius, the contact angles of the liquid on…
Achieving dynamic manipulation and control of single molecules at high spatio-temporal resolution is pivotal for advancing atomic-scale computing and nanorobotics. However, this endeavour is critically challenged by complex nature of atomic…
The vibrational spectra of CdSe/CdS superlattices (SLs) with different layer thicknesses are calculated from first principles within the density functional theory. It is shown that, along with folded acoustic and confined optical modes, a…
The neutron skin thickness of nuclei is a sensitive probe of the nuclear symmetry energy having multiple implications for nuclear and astrophysical studies. However, precision measurements of this observable are difficult. The analysis of…
To improve the constraints of symmetry energy at subsaturation density, measuring and accumulating more neutron skin data for neutron rich unstable nuclei is naturally required. Aiming to probe the neutron skin of unstable nuclei by using…
When a droplet containing a concentrated suspension evaporates in a dry environment, a layer often forms at the interface accumulating non-volatile material. Such a "skin layer" experiences strong stresses and eventually turns mechanically…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…