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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 ...
Nano- and thin-film technologies based on novel systems associating metals particles to polymer matrix open a broad range of different applications. Such composites were found to be more efficient and safe, for instance, in biomedical needs. The Ag/poly(N- ...
A formulation within the London approximation of magnetic ring currents is applied to C60, C70, and their hexa-anions. Contrary to previous approaches, this formulation does not require the identification of closed loops and can therefore be applied to the ...
Virtual tensile experiments on cylindrical copper wires of nanometric diameter were carried out using molecular dynamics techniques based on the embedded-atom method. Transverse, atomically sharp surface cracks with circular fronts of different depths are ...
A method for preparing and observing clay platelets for size and shape analysis using scanning electron microscopy (SEM) was developed. Samples of the clay platelets were prepared by polyelectrolyte-assisted adsorption onto a pyrolytic graphite surface. Th ...
In a molecular semiconductor, a charged molecule experiences a lattice relaxation which reorganizes it into a cation or an anion-radical. This species is not, in general, a polaron. By using calculations of the geometry and the electronic structure both ab ...
This work deals with the engineering of a new luminescent complex of lanthanide, able to be specifically grafted onto biological materials and to emit a characteristic light useful in quantifying the concentration of the target molecules. We have based our ...
Structural and functional diversity of GABAergic interneurons has become increasingly central in our understanding of the elemental steps of information processing in the brain. The use of different molecular, electrophysiological and anatomical techniques ...
