Browsing by Author "Mendizábal Emaldía, Fernando"
Now showing items 1-20 of 40
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(2006)Free radicals may be reaction intermediates in biological systems in more situations than are presently recognized. However, progress in detecting such species by Electron Spin Resonance (ESR) has been relatively slow. ESR ...
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(2004)Model compounds are used to study the aurophilic attraction among gold atoms in the different oxidation states Au(i)-Au(i), Au(i)-Au(iii) and Au(iii)-Au(iii). An attraction is found for all models and there is a reasonable ...
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(2003)The coexistence of gold-gold contacts and hydrogen bonding is studied in the model system [H2P(OH)AuCl]2 and [H2P(OH)AuPH2(O)]2. The two interactions are found to be comparable. The possible non-additivity of the aurophilic, ...
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(2002)To facilitate a rational basis set selection for B3LYP studies of organic reactions in the interstellar medium, we analyzed energetic parameters for the main stationary points in the reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N ...
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(2012)Impairment of the Zn(II)-binding site of the copper, zinc superoxide dismutase (CuZnSOD) protein is involved in a number of hypotheses and explanations for the still unknown toxic gain of function mutant varieties of CuZnSOD ...
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Desarrollo experimental y teórico de complejos de ciclodextrina y derivados fenólicos de la biomasa. (2021)La búsqueda de controlar de manera eficiente los niveles de contaminación que hoy en día afectan al planeta es algo por lo que la comunidad científica trabaja incansablemente. La biomasa abarca un amplio conjunto de ...
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(2012)A comprehensive multidisciplinary study is conducted here in order to assess the electrochemical behavior of a series of 1,1'-hydrocarbylenebisindazoles derivatives and its potential use as anti-T.cruzi drugs. At first, ...
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(Royal Society of Chemistry, 2017)Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-phenyl)-10-4-dimethylaminophenylethynyl-20-4-carboxy ...
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(American Chemical Society, 2006)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)7]3- and Re(CN) 7 4- complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
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(Elsevier, 2006)We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)8]2- and [Re(CN)8]3- complexes. The relativistic calculations predict that the molecular g-tensor of the paramagnetic ...
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(Universidad de Chile, 2018-12)Se realizó un estudio de las propiedades electrónicas y geométricas de moléculas de ftalocianina libre H2Pc y ftalocianina de oro AuPc depositadas sobre una superficie metálica de oro representada mediante un cluster de ...
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(NLM (Medline), 2019)The chemical reactivity of the first- and second-generation Grubbs catalysts has always been a significant issue in olefin metathesis. In the present work, we study the [2+2] cycloreversion/cycloaddition and the alkylidene ...
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(Springer, 2016)We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection ...
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(1998)The infrared spectra of naphthalocyanine (H2Nc) and its copper(II) complex (CuNc) were registered in the region 4000-450 cm-1. These compounds were deposited onto a smooth copper surface and their specular infrared spectra ...
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(Elsevier, 1996)FT-IR spectra of the title compounds and derivatives were measured in the range 4000-120 cm-1. A complete experimental spectral assignment has been performed. A simplified normal coordinate treatment orientates some ...
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Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study (Elsevier, 2015)The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the ...
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Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study (Springer, 2015)The interaction of the dye YD2 with a cluster of (anatase-phase) TiO2 (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the dye into the cluster were studied by performing density functional ...
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(2002)Most relevant features of the fundamental and applied chemistry of MoS2 are reviewed highlighting the importance of the layered nature of the solid on the optical and catalytic properties of the compounds. Experimental and ...
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(Elsevier, 2001)The electronic structures of one-dimensional metallomacrocycles with bidentate bridging ligands, such as -[MacM(L)]n (Mac = phthalocyaninato dianion, tetrabenzoporphyrinato dianion; M = Fe(II), Ru(II), Os(II); L = dabco, ...
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(1997)The electronic structure of 1T-TiS2 intercalated with lithium is analysed within a molecular approach that uses a finite-size cluster to represent the solid. Electronic descriptors such as the electronic chemical potential, ...
