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Density-functional theory is used to model interstitial iron and its complexes with aluminum in Si-rich SiGe alloys with Ge concentration up to 8%. Both short-range and long-range defect-Ge interactions are considered. It is found that Fe prefers Si-rich r ...
Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
Macroscopic quantum phenomena such as high-temperature superconductivity, colossal magnetoresistance, ferrimagnetism and ferromagnetism arise from a delicate balance of different interactions among electrons, phonons and spins on the nanoscale(1). The stud ...
This study analyses the use of neural networks to produce accurate forecasts of total bookings and cancellations before departure, of a major European rail operator. Effective forecasting models, can improve revenue performance of transportation companies ...
The mass density of nanowires is determined using in situ resonance frequency experiments combined with quasi-static nanotensile tests. Our results reveal an average mass density of 7.36 g/cm3, which is below the theoretical density of bulk cobalt. The res ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...
The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
Global gyrokinetic simulations of electrostatic temperature-gradient-driven trapped-electron-mode (TEM) turbulence using the delta f particle-in-cell code ORB5 are presented. The electron response is either fully kinetic or hybrid, i.e. considering kinetic ...
