Now showing items 6-19 of 19
de Oliveira Gomes, Eduardo (Date of defense: 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, ...
Segarra Ortí, Carlos (Date of defense: 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 ...
Moles Tena, Pamela (Date of defense: 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, ...
Vélez Ortiz, Ederley (Date of defense: 2010-07-19)
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 ...
Serrano Aparicio, Natalia (Date of defense: 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 ...
Climente Plasencia, Juan Ignacio (Date of defense: 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 ...
Alfonso Pérez, Gerardo (Date of defense: 2023-11-10)
In paper I the four proposed assumptions in the context of categorical variable mapping in protein classification problems: (1) translation, (2) permutation, (3) constant, and (4) eigenvalues were tested. The results suggest ...
Galmés Ordinas, Miquel Àngel (Date of defense: 2022-01-20)
Two serine hydrolases, Candida antarctica Lipase B (CALB) and para-nitrobenzyl (Bs2) esterase from Bacillus subtilis, were used as a model to study enzyme promiscuity through QM/MM methods and experimental enzymes kinetics. ...
Díaz García, José Gabriel (Date of defense: 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. ...
Meliá Fortuño, Concepción (Date of defense: 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 ...
González Navarrete, Patricio Andrés (Date of defense: 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 ...
Royo Valls, Miquel (Date of defense: 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 ...
Bordes Pastor, Isabel (Date of defense: 2017-09-27)
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 ...
Moreno Nascimento, Érica Cristina (Date of defense: 2017-07-25)
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, ...