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A new formulation for the equation of motion of interacting dislocations is derived. From this solution it is shown that additional coupling forces, of kinetic and inertial origin, should be considered in Dislocation Dynamics (DD)…
The ion-molecule reactions $\text{D}_2^++\text{NH}_3$ and $\text{D}_2^++\text{ND}_3$ are studied at low collision energies ($E_{\text{coll}}$ from zero to $\sim k_\textrm{B}\cdot 50\,\text{K}$), with the $\text{D}_2^+$ ions in the ground…
A mathematical model describing the flow of two-phase fluids in a bounded container $\Omega$ is considered under the assumption that the phase transition process is influenced by inertial effects. The model couples a variant of the…
Icy interstellar dust grains are a source of complex organic molecule (COM) production, although their formation mechanisms are debated. Laboratory experiments show that atomic C deposited onto interstellar ice analogs can react with…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…
Hybrid organic-inorganic perovskites (HOIP) have emerged in recent years as highly promising semiconducting materials for a wide range of optoelectronic and energy applications. Nevertheless, the rotational dynamics of the organic…
The influence of the magnetic moment interaction of nucleons on nucleon-deuteron elastic scattering and breakup cross sections and on elastic scattering polarization observables has been studied. Among the numerous elastic scattering…
We consider an anisotropic version of Baxter's model of `sticky hard spheres', where a nonuniform adhesion is implemented by adding, to an isotropic surface attraction, an appropriate `dipolar sticky' correction (positive or negative,…
Studies of filamentary structures that are prevalent throughout the interstellar medium are of great significance to a number of astrophysical fields. Here, we present 3D hydrodynamic simulations of shock-filament interactions where the…
The extraction of chemical abundances of ionised nebulae from a limited spectral range is usually hampered by the lack of emission lines corresponding to certain ionic stages. So far, the missing emission lines have been accounted for by…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
The thesis examines the topics of disorder and electron-electron interactions in three distinct quantum systems. Firstly, the Anderson transition is studied for the BCC and FCC lattices. We obtain high precision results for the critical…
We report on the colloidal stability of nanoparticles with alkanethiol shells in apolar solvents. Small angle X-ray scattering and molecular dynamics simulations were used to characterize the interaction between nanoparticles in linear…
Electrochemical Impedance Spectroscopy and Raman studies are performed on fast ion conducting, AgI-Ag2O-MoO3 glasses, over a wide range of composition to understand the features of structure, ion migration and their correlation. These…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
The X-ray scattering intensities I(k) of linear alkanols OH(CH2)n-1CH3, obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models, are comparatively studied,…
Taking the non-collinear antiferromagnetic hexagonal Heusler compound Mn$_3$Ge as a reference system, the contributions to linear response phenomena arising solely from the chiral coplanar and non-coplanar spin configurations are…
Using Ba(Fe$_{0.975}$Co$_{0.025}$)$_2$As$_{2}$ as an exemplar material exhibiting second order electronic-nematic and antiferromagnetic transitions, we present measurements that reveal anomalies in the elastoresistance $\left(\frac{\partial…
We propose nucleon energy correlators (NECs) as a novel framework to probe electroweak light-quark dipole operators in deep inelastic scattering with an unpolarized nucleon. These operators encode chirality-flipping interactions, whose…