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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 ...
The physical chemistry of bio molecules in the gas phase is progressing at a rapid pace. One of the most promising areas is the determination of the conformations of biologically important molecules. Quantitative determination of their relative energies is ...
The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...
Electron Energy Loss Spectrometry (EELS) in Transmission Electron Microscopy (TEM) is a powerful tool for the investigation of the electronic structure of materials. In the low loss regime, one can access the optical properties which are governed by the di ...
Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theo ...
The homoleptic compounds [U(salan-R2)2] (R = Me (1), tBu (2)) were prepared in high yield by salt-metathesis reactions between UI4(L)2 (L = Et2O, PhCN) and 2 equiv of [K2(salan-R2)] in THF. In contrast, the reaction of the tetradentate ligands salan-R2 wit ...
Intensely and broadly absorbing nanoparticles (IBANs) of silver protected by arylthiolates were recently synthesized and showed unique optical properties, yet question of their dispersity and their molecular formulas remained. Here IBANs are identified as ...
Zonal flows (ZF) play a crucial role in regulating ion temperature gradient (ITG) turbulence. In previous global gyrokinetic simulations [1] using the ORB5 code with the adiabatic electron model, it was observed that long-lived ZF structures, leading to a ...
The kinetics and oxidation products (OPs) of tramadol (TRA), an opioid, were investigated for its oxidation with ferrate (Fe(VI)) and ozone (O-3). The kinetics could be explained by the speciation of the tertiary amine moiety of TRA, with apparent second-o ...