Programa de Doctorat en Química Teòrica i Modelització Computacional: Recent submissions
Now showing items 6-18 of 18
Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation
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, ...
Estudios teóricos sobre la estructura y reactividad química de complejos de molibdeno. Importancia del cruzamiento entre estados electrónicos
El estudio de la Química de compuestos de Mo esta adquiriendo una gran relevancia debido a su importancia en catalizadores biológicos e industriales. En este sentido, la presente Tesis Doctoral versa sobre el estudio ...
Theoretical modelling of electrons and holes in semiconductor nanostructures
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 ...
Reactividad Química a Dos Estados: Algunos Ejemplos en Química Orgánica, Inorgánica y Organometálica
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 ...
Estudio teórico del mecanismo antimalaria de la artemisinina y sus derivados
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, ...
Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes
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 ...
Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase
Dihydroxyacetone kinases (DHAKs) catalyse the transfer of the phosphoryl group from adenosine triphosphate (ATP) to dihydroxyacetone (Dha) generating Dha phosphate (Dha-P), a very important specie for C-C bond formation ...
Computational Studies of the Mechanism of Catalysis and Inhibition of Cysteine Proteases
Falcipain-2 and cruzain are cysteine proteases involve in Malaria and Chagas disease. Today, many aspects of both, inhibition mechanism and catalytic mechanism of these enzymes are unclear. Thus, it is crucial to improve ...
Understanding Acetylcholinesterase Inhibitors: Computational Modeling Approaches
La presente Tesis Doctoral constituye un estudio teórico sobre el proceso de inhibición de la acetilcolinesterasa por moléculas que bloquean el sitio activo de la proteína. Se han estudiado un conjunto de 44 inhibidores, ...
Electronic structure of quantum dots: response to the environment and externally applied fields
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 ...
A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1)
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 ...
Propiedades Optoelectrónicas de Nanocristales Semiconductores
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. ...
Integración del Hamiltoniano K·P en Simetria Axial
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 ...
