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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 ...
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 ...
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 ...
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, ...
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 ...
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 ...
Computational Studies of the Mechanism of Catalysis and Inhibition of Cysteine Proteases
(Universitat Jaume I, 2017-09-27)
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 ...
Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase
(Universitat Jaume I, 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 ...