author = "Rovira i Virgili, Carme"

Encontrado 12 documentos, página mostrada 1 de 2

Estudi teòric d'interaccions intermoleculars en sistemes senzills i cristalls orgànics moleculars

Description: El citado trabajo de tesis doctoral está dividido en tres partes complementarias. En una primera parte se han estudiado -mediante metodos “ab intio”- sistemas sencillos que contienen interacciones de diferente naturaleza: interacciones por puente de hidrógeno fuerte en trimeros constituídos por H2O ...
Language(s): Catalán

Desxifrant mecanismes enzimàtics per mitjà d'eines computacionals: implicacions biotecnològiques en l'estudi de glicosidases

Description: El creixement de la glicòmica (camp anàleg al de la genòmica o la proteòmica però centrat en glicòsids) i el desenvolupament de tests de diagnòstic, vacunes i nous fàrmacs basats en carbohidrats es veuen afectats per la falta de mètodes eficients per a la seva producció. La síntesi enzimàtica, carac...
Language(s): Catalán

Enantioselective preparation of delta-valerolactones using horse liver alcohol dehydrogenase

Description: Horse liver alcohol dehydrogenase (HLADH) has been found to be a versatile biocatalyst for the desymmetrization of prochiral 3‐arylpentane‐1,5‐diols, based on a two‐step one‐pot oxidation. This procedure has allowed the formation of valuable (S)‐lactones in good to excellent conversions and enantiom...
Language(s): Inglés

First-principles study of the neutral molecular metal Ni(tmdt)2.

Description: The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of mol...
Language(s): Inglés

First-principles study of the neutral molecular metal Ni(tmdt)2.

Description: The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of mol...
Language(s): Inglés

Selective derivatization of N-terminal cysteines using cyclopentenediones

Description: The outcome of the Michael-type reaction between thiols and 2,2-disubstituted cyclopentenediones varies depending on the thiol. Stable compounds with two fused rings were formed upon reaction with 1,2-aminothiols (such as N-terminal cysteines in peptides). Other thiols gave reversibly Michael-type a...
Language(s): Inglés

Can an alcohol act as an acid/base catalyst in water solution? An experimental and theoretical study of imidazole catalysis of the Morita-Baylis-Hillman reaction

Description: The formation of carbon−carbon sigma bonds by the organocatalyzed Morita−Baylis−Hillman (MBH) reaction constitutes a convenient method for the synthesis of valuable, highly functionalized molecules. Its large-scale implementation is however hampered both by its poor performance with substrates such ...
Language(s): Inglés

Sequential uncaging with green light can be achieved by fine-tuning the structure of a dicyanocoumarin chromophore

Description: We report the synthesis and photochemical properties of a series of dicyanocoumarinylmethyl (DEAdcCM)- and dicyanocoumarinylethyl (DEAdcCE)-based photocages of carboxylic acids and amines with absorption maximum around 500 nm. Photolysis studies with green light have demonstrated that the structure ...
Language(s): Inglés

Do Thiols Merely Passivate Gold Nanoclusters?

Description: A Comment on the Letter by H. Hakkinen, R. N. Barnett, and U. Landman, Phys. Rev. Lett. 82, 3264 (1999).
Language(s): Inglés

Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinate

Description: Mannosidases catalyze the hydrolysis of a diverse range of polysaccharides and glycoconjugates, and the various sequence‐based mannosidase families have evolved ingenious strategies to overcome the stereoelectronic challenges of mannoside chemistry. Using a combination of computational chemistry, in...
Language(s): Inglés

Encontrado 12 documentos, página mostrada 1 de 2

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