Now showing items 61-80 of 155

    DFT calculations towards predictive organo/organometallic chemistry 

    Tomasini, Michele (Date of defense: 2025-04-24)

    ENG- In the early 20th century, the development of quantum mechanics laid the groundwork for analysing the mechanisms underlying chemical processes. Today, studying the mechanism of a reaction allows for intervention in ...

    Disseny i síntesi de lipopèptids cíclics i de pèptids conjugats derivats de BPC194 amb activitat antimicrobiana 

    Vilà Roura, Sílvia (Date of defense: 2014-07-28)

    Les malalties causades per bacteris i fongs són responsables d’importants pèrdues econòmiques en cultius. Es considera que els pèptids antimicrobians, naturals i sintètics, són uns bons candidats per a ser utilitzats com ...

    Efecto de la aplicación de altas presiones hidrostáticas en un producto de origen animal, el jamón curado y en un producto vegetal, el nabo 

    Clariana Orduña, Maria (Date of defense: 2011-12-16)

    High pressure processing is a food preservation technique which can be an alternative to heat treatment. Pressurization, in theory, produces changes in organoleptic properties and antioxidant compounds to a lesser extent. ...

    Electronic structure, chemical bonding, and electronic delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity 

    El Bakouri El Farri, Ouissam (Date of defense: 2017-11-22)

    Aromaticity is a key concept in chemistry, used by chemists to explain the structure, stability, and reactivity of many compounds. Aromatic compounds are present in industrial processes as well as in living systems. ...

    Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis 

    Curado Carballada, Christian (Date of defense: 2023-03-13)

    Enzymes have evolved through years until becoming great catalysts that present high selectivity, specificity, and activity. Initially, enzymes were understood as static (bio)molecular structures capable of accelerating ...

    Enzymatic and bioinspired iron oxidation chemistry: a computational study 

    D'Amore, Lorenzo (Date of defense: 2021-12-10)

    The oxidative activation of C(sp3)–H bonds under ambient conditions represents a challenge to modern chemistry, nevertheless it is commonly operated in Nature by various oxygenases in key metabolic transformation and ...

    Estructura computacional i aplicacions de la semblança molecular quàntica 

    Amat Barnés, Lluís (Date of defense: 2003-06-02)

    La tesis tracta diferents aspectes relacionats amb el càlcul de la semblança quàntica, així com la seva aplicació en la racionalització i predicció de l'activitat de fàrmacs. Es poden destacar dos progressos importants en ...

    Estudi de la complexació dels ions Fe3+ i Al3+ per fosfats i lligands orgànics carboxílics : aplicació a la caracterització química d'aigües per a tractaments industrials i agrícoles 

    Escoda i Acero, Ma. Lluïsa (Date of defense: 1997-07-14)

    La memòria consisteix en l'estudi de la complexació del Fe3+ i de l'AI3+ per fosfats i lligands orgànics carboxílics (PBTC) en un medi iònic 0.5 M en NaNO3 i una posterior aplicació dels resultats obtinguda a la caracterització ...

    Estudi de la mobilitat i biodisponibilitat de pol·luents en la zona minera del camp de Cartagena 

    Sánchez i Bassols, Marta (Date of defense: 2008-12-12)

    Gran part del districte miner Cartagena-La Unión es troba ocupat per residus provinents d'activitats mineres actualment abandonades. Aquestes activitats, desenvolupades històricament en les muntanyes situades en la costa ...

    Estudio de otros compuestos relacionados con la presencia de olor sexual no atribuible al escatol y a la 5@-Androst-16-en-3-ona en grasa dorsal de cerdo 

    Rius Solé, M. Àngels (Date of defense: 2000-04-28)

    En el presente trabajo de tesis se evalúa la posible contribución de otros compuestos al desarrollo del olor sexual mediante la aplicación de técnicas de Head Space dinámico y cromatografía de filtración de gel. El estudio ...

    Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies 

    Escayola Gordils, Sílvia (Date of defense: 2024-05-14)

    Aromaticity is a widely used concept in the prediction, design, and understanding of key aspects related to reactivity, structure, and properties of molecules. Linked to cyclic or three-dimensional molecular systems, it ...

    Exploring the reactivity of in situ generated metal vinylcarbenes 

    Díaz Jiménez, Àlex (Date of defense: 2024-07-15)

    One of the primary objectives in organic synthesis is to devise novel methods for converting simple and readily available compounds into more complex and functionalized structures. In this regard, transition metal-catalyzed ...

    Exploring the use of Rh-catalyzed cyclization reactions for the functionalization of fullerenes 

    Castanyer Caballé, Cristina (Date of defense: 2025-01-14)

    ENG- Fullerenes are spherical carbon allotropes formed by an even number of carbon atoms organized in twelve pentagons and a variable number of hexagons, being C60 and C70 the two most widely known fullerenes of this family ...

    First row transition metal carbenes: from supporting ligands to organic reactive fragments 

    Rodríguez Serrat, Mònica (Date of defense: 2019-09-27)

    In the last decades, carbenes have shown a huge potential and versatility in organometallic and organic chemistry. In each of these fields, first row transition metal chemistry is less developed than noble metal complexes. ...

    Funcions densitat i semblança molecular quàntica: nous desenvolupaments i aplicacions 

    Gironés Torrent, Xavier (Date of defense: 2002-05-10)

    La present tesi, tot i que emmarcada dins de la teoria de les Mesures Semblança Molecular Quántica (MQSM), es deriva en tres àmbits clarament definits:<br/>- La creació de Contorns Moleculars de IsoDensitat Electrònica ...

    Gold complexes based on (N,C) and (N,C,C) chelating ligands: ligand design and reactivity studies in cross-coupling catalysis 

    Font Rubio, Pau (Date of defense: 2023-10-06)

    Homogeneous reactions catalyzed by gold have mainly been developed in the past two decades, stemming from the proneness of Au(I) and Au(III) complexes to coordinate and activate carbon-carbon multiple bonds towards a ...

    Gold complexes for homogeneous cross-coupling catalysis and migratory insertion reactions 

    Serra Parareda, Jordi (Date of defense: 2018-06-21)

    Most of the different homogeneous reactions catalyzed by gold have been developed in the past fifteen years and stem from the ability of both Au(I) and Au(III) complexes to coordinate and activate multiple carbon-carbon ...

    High-valent iron complexes supported with tetradentate and pentadentate ligands based on the triazacyclononane scaffold 

    Sabeña Vila, Gerard (Date of defense: 2017-06-23)

    In this work we have prepared octahedral non - heme iron species in high oxidation states. Iron (IV) - oxo and iron (IV) - imido complexes based on triazacyclononane scaffold had been synthesised and all of them had been ...

    Hollow fiber liquid-phase microextraction in the determination of pharmaceuticals and personal care products 

    Sagristà i Puig, Ester (Date of defense: 2012-11-23)

    Extensive amounts of pharmaceuticals and personal care products (organic emerging pollutants) are introduced into the environment mainly through wastewater treatment plants discharges either effluent wastewater reaching ...

    Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design 

    Vicens Serra, Laia (Date of defense: 2023-07-18)

    Most of the organic molecules used in chemical industry (and their synthetic precursors) contain oxygen atoms in their structure. One of the most convenient methods for the preparation of oxygenated compounds is the ...