Listar Grau en Química por título
-
Theoretical studies of simple organic reactions
Universitat Jaume I (2020-07-24)Computational chemistry is a tool that makes possible the resolution of chemical problems by means of the use of chemistry, mathematical calculations, and efficient computer programs based on the molecular theory of ... -
Theoretical studies on polymorphs of AgVO3 compounds
Universitat Jaume I (2018-09-28) -
Theoretical study of a Claisen reaction
Universitat Jaume I (2019-07)The main objective of the present work is to acquire new skills in computational chemistry. In particular, we pretend to be able to use the Gaussian09 program to study simple mechanisms of organic reactions. This implies ... -
Theoretical study of decomposition mechanism of Pyruvic Acid
Universitat Jaume I (2016-07-28)In this work, the decomposition reaction of pyruvic acid has been studied, some mechanisms are based on the proposal that Gabriel da Silva presents in its theoretical study of this decomposition process. The study has ... -
Theoretical study of inhibitors used in cancer inmunotherapy
Universitat Jaume I (2020-07-10)The work done consists in the modelling, using computational chemistry, of different possible inhibitors of one of the proteins, vascular endothelial growth factor receptor-2 (VEGFR-2), which is one of the systems ... -
Theoretical study of intramolecular [4 + 2] cycloadditions of iminoacetonitriles
Universitat Jaume I (2018-07)The aim of this project is to theoretically study the intramolecular cycloaddition of iminoacetonitriles (see Scheme 2), that is, a new class hetero Diels-Alder reaction. From these studies geometries and energies of ... -
Theoretical study of simple reaction mechanisms in the gas phase. Application to the decarbonylation of α-β-unsaturated aldehydes
Universitat Jaume I (2016-06-24) -
Theoretical study of the effect of pressure on the structure and properties of GeSe
Universitat Jaume I (2023-06-23)The aim of this project is the theoretical study, using Crystal software, of the effect of the pressure on the structure and properties of GeSe. -
Theoretical study of the high pressure effect in the crystalline structure and properties of the indium selenide
Universitat Jaume I (2019-07)The aim of this project is the theoretical study, using Crystal software, of the R3m (α) and P61 (γ) In2Se3 phases stability and properties under pressure. -
Theoretical study of the high-pressure effect in the cristalline structure and properties of the rhodium (III) sesquioxide
Universitat Jaume I (2020-07-10)Rhodium sesquioxide is the inorganic compound with the formula Rh2O3. It is a gray solid that is insoluble in ordinary solvents. It can be produced via several routes [1]: The most common route is treating RhCl3 with ... -
Theoretical study of the reaction mechanism catalyzed by vibrio cholerae sialidase
Universitat Jaume I (2018-07)The goal of this work is to study a part of the mechanism of the reaction executed by vibrio cholerae sialidase. The differnt stages that take place in the reaction will be study for it, with the aim of finding the various ... -
Theoretical study of the reaction mechanism of the decarboxylation of different substrates catalyzed by tartrate dehydrogenase
Universitat Jaume I (2017-09-28) -
Theoretical study of the SNAr reactions of 1-phenoxy-nitrobenzenes with primary amines
Universitat Jaume I (2019-07)The objectives are the following: - Study the influence of the substituents in an aromatic nucleophilic substitution. - Study of the precision of the method used. - Obtain the rate constants and comparison with the ... -
Theoretical study of the Wittig reaction mechanism
Universitat Jaume I (2019-07)The study of a chemical reaction requires establishing its complete reaction mechanism and characterizing the species involved in it. This can be done by using both experimental and computational methods so, that the ... -
Theoretical study of TiO2 morphology
Universitat Jaume I (2016-06-24) -
Uncertainty evaluation in analytical determination by ICP-MS
Universitat Jaume I (2019-07)This bachelors thesis is based in a study of the measurement uncertainty using two different reference samples of known concentration and uncertainty by Inductively Coupled Plasma Mass Spectrometry (ICP-MS). Combined ... -
Use of mass-spectra database for screening pharmaceuticals and drug of abuse in the aquatic ecosystem
Universitat Jaume I (2016-07-28)Pharmaceuticals and drugs of abuse are emergent pollutants which, together with its metabolites and TPs, are subject of concern, and affect water quality and aquatic life. These enter into the water body after consumption ... -
Variational Quantum Monte Carlo Method: A pedagogical approach
Universitat Jaume I (2020-09-24)We present a report that describes the stochastic variational Monte Carlo method underlying ideas and techniques, such as the Metropolis Algorithm in a multi-dimensional space. We design Fortran codes that generates, ... -
Vicinal diamines from commercial aldehydes
Universitat Jaume I (2016-09-22)Vicinal diamines are versatile building blocks in organic chemistry. This moiety is present in many Natural compounds that have biological activity. For these reasons, they have been used in synthesis, catalysis and medicinal ... -
Visualization of the Jahn-Teller distortion using as platform the extended Hückel Theory
Universitat Jaume I (2017-07-28)Teaching the Jahn-Teller theorem offers several challenges. For many students, the first encounter comes in coordination chemistry, which can be difficult due to the already complicated nature of transition-metal complexes. ...