Related papers: The role of intermolecular interactions in stabili…
Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
We review the physics underlying Meyer's conjecture of how macroscopic-scale twist and bend conspire within the Frank-Oseen elasticity theory of nematics to create a heliconical arrangement of the uniaxial, apolar nematic director, the…
The background magnetic geometry at the edge of a tokamak plasma has to be designed in order to mitigate the particle and energy looses essentially due to turbulent transport. The Divertor-Tokamak-Test (DTT) facility under construction at…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
In magic angle twisted bilayer graphene, transport, thermodynamic and spectroscopic experiments pinpoint at a competition between distinct low-energy states with and without electronic order. We use Dynamical Mean Field Theory (DMFT) on the…
We discuss the triple-$\vec{q}^X$ structures for the ordered cubic phase of NpO$_2$, which are $Pn{\bar 3}m$ and $Pa{\bar 3}$. A special care should be taken to discriminate between these two cases. We analyze the relevant structure-factor…
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential…
The effects of dipolar interactions and molecular flexibility on the structure and phase behavior of bent-core molecular fluids are studied using Monte Carlo computer simulations. Some calculations of flexoelectric coefficients are also…
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
We investigate the violation of the first Hund's rule in 4$d$ and 5$d$ transition metal oxides that form solids of dimers. Bonding states within these dimers reduce the magnetization of such materials. We parametrize the dimer formation…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including…
X-ray scattering and polarized microscopic studies of the structure and order parameters in the nematic (N) and heliconical, or the twist-bend nematic (Ntb), phase have been performed as a function of temperature. The nematic orientational…
The effect of confinement on the orientational structure of a nematic liquid crystal model has been investigated by using a version of density-functional theory (DFT). We have focused on the case of a nematic confined by opposing flat…
The rich dynamics and phase structure of driven systems includes the recently described phenomenon of the "discrete time crystal" (DTC), a robust phase which spontaneously breaks the discrete time translation symmetry of its driving…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…