Programa de Doctorat en Química Teòrica i Modelització Computacional

La Universitat Jaume I de Castelló és un centre públic d'ensenyament superior i d'investigació, creat en 1991, que persegueix el desenvolupament social, econòmic i cultural de la societat del seu entorn a través de la creació i transmissió de coneixements. En l'actualitat imparteix 31 titulacions de grau, 49 màsters i 19 programes de doctorat, i compta amb més de 15.000 estudiants.

L'Escola de Doctorat gestiona els estudis de Doctorat. Els seus programes abasten línies de recerca en arts, humanitats, ciències socials i jurídiques, salut, ciències experimentals i tecnologia i ofereixen una ampla varietat de cursos adaptats a diferents necessitats formatives.

Des de la Biblioteca s'introdueixen les tesis doctorals a TDX, que també es recol.lecten al Repositori UJI.

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La Universitat Jaume I de Castelló es un centro público de enseñanza superior y de investigación, creado en 1991, que persigue el desarrollo social, económico y cultural de la sociedad de su entorno a través de la creación y transmisión de conocimientos. En la actualidad imparte 31 titulaciones de grado, 49 másteres y 19 programas de doctorado, y cuenta con más de 15.000 estudiantes.

LaEscuela de Doctorado gestiona los estudios de Doctorado. Sus programas comprenden líneas de investigación en artes, humanidades, ciencias sociales y jurídicas, salud, ciencias experimentales y tecnología y ofrecen una amplia variedad de cursos adaptados a diferentes necesidades formativas.

Des de la Biblioteca se introducen las tesis doctorales en TDX, que también son recolectadas por el Repositori UJI.

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Universitat Jaume I of Castellón is a public higher education and research center, created in 1991, aiming at the social, economic and cultural development of the society of your environment through the creation and transmission of knowledge. Our university offers 31 degrees of grade, 49 master's degrees and 19 doctorate programs, and has more than 15,000 students.

TheDoctoral School manages doctoral courses. Their programs include research in arts, humanities, social sciences and law, health, experimental sciences and technology and offer a wide variety of courses adapted to different training needs.

The library introduces the doctoral theses in TDX, which are also collected by the Repository UJI.


Si sou doctor o doctora de la Universitat Jaume I i voleu publicar la vostra tesi a TDX, contacteu amb tdx@uji.es. Per a més informació consulteu les preguntes més freqüents.

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Si sois doctores de la Universitat Jaume I y queréis publicar vuestra tesis en TDR, contactad con tdx@uji.es. Para más información consultad las preguntas más frecuentes.

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If you are a doctor of Universitat Jaume I and you want to publish your thesis at TDX, contact with tdx@uji.es. For more information check the frequently asked questions (in Catalan or in Spanish).

Recent Submissions

Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica. 

Lipsky, Felipe (Date of defense: 2024-06-21)

This study explored the surface properties of silver phosphate (Ag3PO4) through density functional theory (DFT) simulations. It aimed to identify the morphology optimizing photocatalytic activity and investigate the influence ...

Modeling of proteins 

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 ...

Computational Study on the Reactivity and Inhibition of Arginine Gingipain B, a Potential Target for the Treatment of Alzheimer's Disease 

Movilla Núñez, Santiago (Date of defense: 2023-01-27)

Since its identification in 1901, by the German psychiatrist Alois Alzheimer, Alzheimer's disease has emerged as one of the greatest challenges in pharmaceutical research. In 2019, the cysteine protease RgpB was identified ...

Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme 

De Raffele, Daria (Date of defense: 2022-01-26)

The main objective of this dissertation was to investigate the structure-function relationship in different designed Retro-Aldolases, to understand not only their catalytic efficiency but to provide information to design ...

Inhibition studies on the human 20S proteasome: molecular insights from a computational approach 

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 ...

Molecular insights into the promiscuity of serine hydrolases. Towards a computationally guided protocol for the redesign of enzymes 

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. ...

Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation 

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, ...

Estudios teóricos sobre la estructura y reactividad química de complejos de molibdeno. Importancia del cruzamiento entre estados electrónicos 

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 ...

Theoretical modelling of electrons and holes in semiconductor nanostructures 

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 ...

Reactividad Química a Dos Estados: Algunos Ejemplos en Química Orgánica, Inorgánica y Organometálica 

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 ...

Estudio teórico del mecanismo antimalaria de la artemisinina y sus derivados 

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, ...

Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes 

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 ...

Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase 

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 ...

Computational Studies of the Mechanism of Catalysis and Inhibition of Cysteine Proteases 

Arafet Cruz, Kemel (Date of defense: 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 ...

Understanding Acetylcholinesterase Inhibitors: Computational Modeling Approaches 

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, ...

Electronic structure of quantum dots: response to the environment and externally applied fields 

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 ...

A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1) 

Viciano Gonzalo, Ignacio (Date of defense: 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 ...

Propiedades Optoelectrónicas de Nanocristales Semiconductores 

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. ...

Integración del Hamiltoniano K·P en Simetria Axial 

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 ...