Universitat de Girona
Now showing items 30-49 of 142
During the last decades, computational chemistry has become a resourceful tool in the quest to understand and predict the mechanism and the reactivity of chemical systems. This is especially true in the area of ...
The present thesis models nucleobase-amino acid charge transfer reactions, which can serve as base for future computational investigations of charge transfer processes in DNA-protein systems. Guanine and adenine charge ...
Enzymes are molecules that play a crucial role in many biological and chemical processes. To understand how they work and how to design enzymes with specific functions, it is important to study their molecular structure ...
Chiral 1,2-amino alcohols are motifs widely present in different high valuable biologically active compounds. Many synthetic and enzymatic routes have been developed for producing optically active amino alcohols starting ...
Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can be exploited to ...
Given the existing problem of Climate Change, we must work towards more environmentally friendly chemical processes that would help us solve it. The thesis focuses on the study of different chemical reactions involved in ...
Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable structural tool in the modern analytical arsenal of chemists and structural biologists. The present thesis is a computational study of the NMR shift constants ...
Fullerenes are a group of spherical molecules with outstanding 2/1 physicochemical properties that make them important materials in a variety of fields, ranging from biomedicine to photovoltaics. However, in order ...
El glifosat és un herbicida no selectiu àmpliament utilitzat en cultius agrícoles i zones no agrícoles que requereixen un control de la vegetació. Tot i la baixa toxicitat del glifosat en si mateix, la seva aplicació es ...
El control d'herbicides i altres anàlits orgànics presents en el medi ambient constitueix una pràctica habitual en els laboratoris des de l'establiment de legislacions que limiten la seva concentració. Per aquesta raó, cal ...
El desenvolupament de mètodes d'anàlisi de compostos fenòlics és una pràctica habitual en molts laboratoris des de l'establiment de mesures legislatives de control de les concentracions d'aquestes substàncies en el medi ...
El glifosat, N-(fosfonometil) glicina, és un dels herbicides més utilitzats arreu del món a causa de la seva baixa toxicitat i al seu ampli espectre d'aplicació. A conseqüència del gran ús que se'n fa, és necessari ...
The vibrational contribution to nonlinear optics (NLO) properties is the mean goal of study of this Thesis. The vibrational contribution can be split in the nuclear relaxation contribution and the curvature contribution. ...
Aquesta tesi doctoral està basada en el desenvolupament de nous agents antimicrobians derivats del pèptid híbrid cecropina A-melitina WKLFKKILKVL-NH2 (Pep3) que siguin sostenibles i útils per al control de malalties de ...
Water is essential for humankind not only for its direct consumption but also for its multiple applications in industry or agriculture, among others. The presence of undesirable substances or pollutants directly affects ...
D'entre els defectes organolèptics associats al vi, en destaca l'anomenat "gust de suro" habitualment vinculat a la presència de cloroanisoles, els quals són productes de l'activitat microbiana formats a partir dels ...
In the last decades, electronic structure methods have been crucial for chemists to achieve deeper insight into chemistry itself and to make predictions before performing the actual experiments. The development of computational ...
Different analytical methodologies have been developed for the determination of odorous compounds and synthetic fragrances in water and air WWTP samples from Girona and Tarragona provinces. With regards to the odorous ...
The presence of anthropogenic chemical substances in water resources can affect the ecological balance of aquatic systems, as well as human health, and therefore it is necessary to control their presence in water bodies. ...
The chemical contamination of natural waters is a global problem with a worldwide impact. Considering the relevance of this problem, this thesis is intended, on one hand, to develop different separation/preconcentration ...
