The maximum entropy variation and the calculation of the lattice constant
Computational Studies of Enzymatic Enolization Reactions and Inhibitor Binding to a Malarial Protease
Enolate formation by proton abstraction from an sp3-hybridized carbon atom situated next to a carbonyl or carboxylate group is an abundant process in nature. Since the corresponding nonenzymatic process in water is slow and unfavorable due to high intrinsic free energy barriers and high substrate pKa s, enzymes catalyzing such reaction steps must o...
Computational chemistry studies of UV induced processes in human skin
This thesis presents and uses the techniques of computational chemistry to explore two different processes induced in human skin by ultraviolet light. The first is the transformation of urocanic acid into a immunosuppressing agent, and the other is the enzymatic action of the 8-oxoguanine glycosylase enzyme. The photochemistry of urocanic acid is i...
Pulse propagation in photonic crystals and nonlinear media
The present thesis is devoted to theoretical studies of light pulse propagation through different linear and nonlinear media. One dimensional holographic photonic crystals and one dimensional impurity band based photonic crystals are investigated as linear media. The effects of angular dependence of the band structures and pulse delay with respect ...
First principles modeling of soft X-ray spectroscopy of complex systems
The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-...
Charge-transfer excitations and phtophysical properties of molecular building blocks
This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. A good understanding of these systems is thus impo...
Modelli termofisici
Investigations of proton conducting polymers and gas diffusion electrodes in the polymer electrolyte fuel cell
Polymer electrolyte fuel cells (PEFC) convert the chemically bound energy in a fuel, e.g. hydrogen, directly into electricity by an electrochemical process. Examples of future applications are energy conversion such as combined heat and power generation (CHP), zero emission vehicles (ZEV) and consumer electronics. One of the key components in the P...
Autour de la réduction de la phosphinine.
La phosphinine, analogue phosphoré de la pyridine, possède des propriétés pi-acceptrices marquées qui en font un ligand de choix pour la stabilisation de complexes riches en électrons. Cette caracteristique particulière est au cœur du présent travail doctoral. Il a semblé en effet intéressant d'étudier en détail le comportement de la phosphinine vi...
Etudes Theoriques des Composes a Transition de Spin mono- et bi-nucleaires
Ce travail présente l'étude théorique des propriétés magnétiques de composés à transition de spin du fer(II) en fonction de la nucléarité des complexes et de la nature des ligands environnants.
La corrélation entre la position des noyaux et les propriétés magnétiques des composés mononucléaires a été faite sur la base des calculs DFT du gap énergéti...
