Now showing items 1-9 of 9

    • Ab Initio and Dft Study of Interaction Between Corannulene and Alkali Cations 

      Rellán Piñeiro, Marcos; Rodríguez Otero, Jesús; Cabaleiro Lago, Enrique Manuel; Josa, Daniela (MDPI, 2011)
      Corannulene is an unsaturated hydrocarbon composed of fused rings, one central five-membered ring and five peripheral six-membered rings. Its structure can be considered as a portion of C60. Corannulene is a curved pi ...
    • Ab initio study of low-dimensional metallic systems 

      Botana Alcalde, Jorge (2012-04-02)
      In the present Doctoral Thesis we gather all the research performed by the graduate student Jorge Botana Alcalde. Broadly speaking, the work consisted in the study of the structural, electrical and magnetic properties of ...
    • An experimental and computational research on the optical properties of ionic liquids 

      Rodríguez Fernández, Carlos Damián (2022)
      Este proxecto céntrase no estudo do efecto que a dopaxe química ou física exerce sobre as propiedades ópticas dun conxunto de líquidos iónicos. A dopaxe física con determinadas sales de metais dos grupos IA e IIA da lugar ...
    • A computational study of the role of water molecules on cation···p interactions 

      Campo Cacharrón, Alba; Rodríguez Sanz, Ana Angustias; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2011)
      Among the different forces observed in biological complexes, the cation···p interaction is a strong, non-covalent binding force which participates in a wide variety of processes such as molecular recognition in biological ...
    • Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds 

      Velo Gala, Inmaculada; Barceló Oliver, Miquel; Gil, Diego M.; González Pérez, Josefa María; Campos Castiñeiras; Castiñeiras Campos, Alfonso; Domínguez Martín, Alicia (MDPI, 2021)
      The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition ...
    • Design and Synthesis of Crown Ether Thiosemicarbazones 

      Lucio Martínez, Fatima; Munín Cruz, Paula; Reigosa Chamorro, Francisco; Fernández Figueiras, Adolfo; Polo Ces, Paula María; Pereira Lorenzo, María Teresa; Vila Abad, José Manuel (MDPI, 2016)
      Thiosemicarbazones are well known compounds that show antitumoral and antibacterial proprieties[1] ; while crown ether moiety acts as ion sensor to entrap cations size-selectively from the environment, implied in the ...
    • Diseño de Compuestos Organometálicos Mixtos Transicionales/no-Transicionales 

      Lucio Martínez, Mª de Fátima (2018)
      Se ha estudiado una familia de compuestos ciclometalados conteniendo una funcionalidad éter corona con el fin de analizar la interacción de esta con cationes metálicos, observándose su capacidad para encapsular cationes ...
    • Rhodamine‐appended bipyridine: XOR and OR logic operations integrated in an example of controlled metal migration 

      Núñez González, Cristina; Santos, Sergio M.; Oliveira, Elisabete; Santos, Hugo M.; Capelo, José Luis; Lodeiro, Carlos (Wiley, 2014)
      A new bipyridyl derivative 1 bearing rhodamine B as visible fluorophore was designed, synthesized and characterized as a fluorescent and colorimetric sensor for metal ions. Interaction with Cu2+, Zn2+, Cd2+, Hg+, and Hg2+ ...
    • Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study 

      González Durruthy, Michael; Concu, Riccardo; Osmari Vendrame, Laura F.; Zanella, Ivana; Ruso Beiras, Juan Manuel; Cordeiro, M. Natália D. S. (MDPI, 2020)
      In this work, one of the most prevalent polypharmacology drug–drug interaction events that occurs between two widely used beta-blocker drugs—i.e., acebutolol and propranolol—with the most abundant blood plasma fibrinogen ...

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