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Electronic structure of quantum dots: response to the environment and externally applied fields
(Universitat Jaume I, 2016-09-06)
En esta Tesis Doctoral se han estudiado teóricamente las propiedades electrónicas y ópticas de electrones y huecos confinados en puntos cuánticos semiconductores mediante el uso del método k·p dentro de las aproximaciones ...
Theoretical modelling of electrons and holes in semiconductor nanostructures
(Universitat Jaume I, 2010-10-22)
En esta tesis se utiliza la aproximación de masa efectiva y función envolvente para estudiar teóricamente las propiedades optoelectrónicas de una gran variedad de nanoestructuras semiconductoras, muchas de las cuales son ...
Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes
(Universitat Jaume I, 2017-09-28)
A theoretical study of the hydrolysis of a β-lactam antibiotic was carried out in gas phase at different levels of theory. Later, the reaction was studied in solution, describing the sub-set of atoms of the QM region with ...
A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1)
(Universitat Jaume I, 2016-07-22)
The enzyme Cytochrome P450 aromatase plays an essential role in the biosynthesis of estrogens, and its inhibition is an important target for the development of drugs for the treatment of breast cancer. The main purpose of ...
Integración del Hamiltoniano K·P en Simetria Axial
(Universitat Jaume I, 2005-03-15)
Aquesta tesi mostra un mètode eficient per integrar numèricament una hamiltoniana k·p per heteroestructures semiconductores zero-dimensionals (punts quàntics). S'ofereixen nombrosos exemples d'aplicació en punts quàntics ...
Reactividad Química a Dos Estados: Algunos Ejemplos en Química Orgánica, Inorgánica y Organometálica
(Universitat Jaume I, 2011-04-12)
A variety of chemical phenomena are governed by transitions at crossing
points of potential energy surfaces of electronic states with different spin
multiplicities, if not directly, but indirectly in the midst of the ...
Inhibition studies on the human 20S proteasome: molecular insights from a computational approach
(Universitat Jaume I, 2022-02-01)
The human 20S proteasome activity and malfunction has been related to numerous diseases and validated as a protein target for inhibition in the treatment of cancer, with three proteasome inhibitors approved as a drug. But ...
Propiedades Optoelectrónicas de Nanocristales Semiconductores
(Universitat Jaume I, 2005-04-07)
Los métodos kp y tight-binding, que inicialmente fueron diseñados para predecir las propiedades del sólido extendido, han sido adaptados para describir las propiedades optoelectrónicas de nanoestructuras semiconductoras. ...
Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation
(Universitat Jaume I, 2021-12-22)
Bridging the gap between experimental and computational researchers by fostering close collaborations is mandatory for making a breakthrough in the investigation of materials. The combined forces of these two pillars, ...
Estudio teórico del mecanismo antimalaria de la artemisinina y sus derivados
(Universitat Jaume I, 2011-07-28)
In the present PhD thesis, we report a complete theoretical study that thoroughly investigates several aspects of a complex biological system: the action of artemisinin and its derivatives against malaria. This study, ...