Visualitza Programa de Doctorat en Química Teòrica i Modelització Computacional per paraule clau "54"
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Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica.
Universitat Jaume I (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 ... -
Computational Study on the Reactivity and Inhibition of Arginine Gingipain B, a Potential Target for the Treatment of Alzheimer's Disease
Universitat Jaume I (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 ... -
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, ... -
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 ... -
Estudios teóricos sobre la estructura y reactividad química de complejos de molibdeno. Importancia del cruzamiento entre estados electrónicos
Universitat Jaume I (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 ... -
Modeling of proteins
Universitat Jaume I (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 ... -
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 ...