Publicaciones 2011-2020

@article{mendizabal2017electronic,
title = {Electronic and Optical Properties of Metalloporphyrins of Zinc on Tio2 Cluster in Dye-Sensitized Solar-Cells (Dssc). A Quantum Chemistry Study},
author = { F. Mendizabal and R. Mera-Adasme and W.H. Xu and D. Sundholm},
url = {/brokenurl#<Go to ISI>://WOS:000409548200006},
doi = {10.1039/c7ra08648b},
year = {2017},
date = {2017-01-01},
journal = {Rsc Advances},
volume = {7},
number = {68},
pages = {42677-42684},
abstract = {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 phenylethynyl porphyrinato]zinc-(II)) and YD2-o-C8 ([5,15bis( 2,6-dioctoxyphenyl)-10-(bis(4-hexylphenyl)amino-20-4-carboxyphenylethynyl)porphyrinato]zinc-(II)) dyes adsorbed on a TiO2 cluster simulating the semiconductor. The binding energy of the dyes with the TiO2 clusters has been calculated at the density functional theory (DFT) level using the B3LYP and CAM-B3LYP functionals. The electronic excitation energies have been calculated at the time-dependent DFT (TDDFT) level for the dyes in the gas and solvent phase employing the B3LYP, CAM-B3LYP and BHLYP functionals. The calculated excitation energies have been compared to values obtained at the algebraic diagrammatic construction through second order (ADC(2)) level of theory. The TDDFT calculations with the B3LYP in tetrahydrofuran solvent with the dye and dye-TiO2 models yield excitation energies that agree well with the transitions in the experimental absorption spectra. Changes in the free energy for electron injection support the better performance of the dyes on the TiO2 clusters.},
keywords = {approximation, efficient, energy-levels, excited-states, performance, porphyrin pseudopotentials, sensitizers, surface, thermochemistry},
pubstate = {published},
tppubtype = {article}
}

@article{RN323,
title = {Surface-Enhanced Raman Scattering Activity of Negatively Charged Bio-Analytes from a Modified Silver Colloid},
author = { C. Garrido and B. Weiss-Lopez and M. Campos-Vallette},
url = {/brokenurl#<Go to ISI>://WOS:000364784800003},
doi = {10.1080/00387010.2015.1046606},
issn = {0038-7010},
year = {2016},
date = {2016-01-01},
journal = {Spectroscopy Letters},
volume = {49},
number = {1},
pages = {11-18},
abstract = {A modification to the traditional synthesis of reduced silver metal nanoparticles with hydroxylamine hydrochloride is proposed. The new colloid, obtained by decreasing the concentration of hydroxide and chloride ions, is stable in a large pH range. The low negative surface charge density of the nanoparticles allowed to obtain surface-enhanced Raman scattering (SERS) spectral activity of bio-analytes containing negatively charged groups in aqueous solution. The new colloidal system, characterized by electronic spectroscopy, atomic force microscopy, and zeta potential measurements, was used in the SERS study of the bio-analytes aspartic acid, four oligopeptides, one polypeptide and a probe, the organic dye fluorescein.},
keywords = {bio-analytes, charged colloidal fluorescein, nanoparticles, negatively peptides, raman reduction scattering, sers, silver spectroscopy, surface, surface-enhanced},
pubstate = {published},
tppubtype = {article}
}

@article{RN267,
title = {Shell-Isolated Nanoparticle-Enhanced Fluorescence (Shinef) of Cdte Quantum Dots},
author = { M. Ramirez-Maureira and C.V. Vargas and A. Riveros and P.J.G. Goulet and I.O. Osorio-Roman},
url = {/brokenurl#<Go to ISI>://WOS:000348263600048},
doi = {10.1016/j.matchemphys.2014.12.003},
issn = {0254-0584},
year = {2015},
date = {2015-01-01},
journal = {Materials Chemistry and Physics},
volume = {151},
pages = {351-356},
publisher = {2014 Elsevier B.V.},
abstract = {We report shell-isolated nanoparticle-enhanced fluorescence (SHINEF) of CdTe quantum dots. Enhanced spectra are obtained after Ag SHINs were spread onto homogenous CdTe quantum dot/polyelectrolyte layer-by-layer (LbL) films on quartz. The thin silica shell of the SHINs effectively isolates the Ag cores, preventing short-range quenching to the metal and enabling plasmon enhancement of the quantum dot fluorescence (ca. 35 fold).},
keywords = {cdse chemical coatings, films, nanostructures, semiconductors, spectrum, surface, synthesis, thin},
pubstate = {published},
tppubtype = {article}
}

@article{RN252,
title = {Interaction of Ld14 and Tio2 in Dye-Sensitized Solar-Cells (Dssc): A Density Functional Theory Study},
author = { F. Mendizabal and A. Lopez and R. Arratia-Perez and G. Zapata-Torres},
url = {/brokenurl#<Go to ISI>://WOS:000361576000017},
doi = {10.1016/j.comptc.2015.08.005},
issn = {2210-271x},
year = {2015},
date = {2015-01-01},
journal = {Computational and Theoretical Chemistry},
volume = {1070},
pages = {117-125},
publisher = {2015 Elsevier B.V.},
abstract = {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 B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.},
keywords = {coordination electronic-structure, energies, energy-levels, ld14-tio2 model, molecules, organic-dyes, performance, porphyrin properties, pseudopotentials sensitizers, spectroscopic spectrum, surface, tddft},
pubstate = {published},
tppubtype = {article}
}

@article{RN249,
title = {Gold Nanoparticles Interacting with Beta-Cyclodextrin-Phenylethylamine Inclusion Complex: A Ternary System for Photothermal Drug Release},
author = { R. Sierpe and E. Lang and P. Jara and A.R. Guerrero and B. Chornik and M.J. Kogan and N. Yutronic},
url = {/brokenurl#<Go to ISI>://WOS:000358558300010},
doi = {10.1021/acsami.5b00186},
issn = {1944-8244},
year = {2015},
date = {2015-01-01},
journal = {Acs Applied Materials & Interfaces},
volume = {7},
number = {28},
pages = {15177-15188},
abstract = {We report the synthesis of a 1:1 beta-cydodextrin-phenylethylamine (beta CD-PhEA) inclusion complex (IC) and the adhesion of gold nanoparticles (AuNPs) onto micro crystals of this complex, which forms a ternary system. The formation of the IC was confirmed by powder X-ray diffraction and NMR analyses (H-1 and ROESY). The stability constant of the IC (760 M-1) was determined using the phase solubility method. The adhesion of AuNPs was obtained using the magnetron sputtering technique, and the presence of AuNPs was confirmed using UV-vis spectroscopy (surface plasmon resonance effect), which showed. an absorbance at 533 nm. The powder X-ray diffractograms of beta CD-PhEA were similar to those of the crystals decorated with AuNPs. A comparison of the one- and two-dimensional NMR spectra of the IC with and without AuNPs suggests partial displacement of the guest to the outside of the beta CD due to attraction toward AuNPs, a characteristic tropism effect. The size, morphology, and distribution of the AuNPs were analyzed using TEM and SEM. The average size of the AuNPs was 14 nm. Changes in the IR and Raman spectra were attributed to the formation of the complex and to the specific interactions of this group with the AuNPs. Laser irradiation assays show that the ternary system beta CD-PhEA-AuNPs in solution enables the release of the guest.},
keywords = {applications, beta-cyclodextrin, biomedical brain complex, delivery, effect, enhanced gold inclusion laser-ablation, magnetron nanoparticles, permeability, phenylethylamine, photothermal plasmon resonance, retention, silver size, sputtering, surface},
pubstate = {published},
tppubtype = {article}
}

@article{RN251,
title = {Substituents Role in Zinc Phthalocyanine Derivatives Used as Dye-Sensitized Solar Cells. A Theoretical Study Using Density Functional Theory},
author = { C. Linares-Flores and F. Mendizabal and R. Arratia-Perez and N. Inostroza and C. Orellana},
url = {/brokenurl#<Go to ISI>://WOS:000365814400033},
doi = {10.1016/j.cplett.2015.09.025},
issn = {0009-2614},
year = {2015},
date = {2015-01-01},
journal = {Chemical Physics Letters},
volume = {639},
pages = {172-177},
publisher = {2015 Elsevier B.V.},
abstract = {A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing DFT and TDDFT methodologies. Their HOMO and LUMO orbital energies and, the redox mediator position would facilitate the injection process toward the conduction band of TiO2. We tested the effect of some electron-donating or electron-withdrawing substituents over zinc phthalocyanine dyes in terms of the Hammett parameters (Sigma sigma). We obtained a linear correlation between the substituents properties versus the free energy change of the electron-injection (Delta G(inject)) process.},
keywords = {approximation, conversion, electronic-structure, hammett organic-dyes, parameters, porphyrins properties, spectroscopic states, surface, tio2},
pubstate = {published},
tppubtype = {article}
}

@article{garrido2012interaction,
title = {Interaction of the C-Terminal Peptide from Pigeon Cytochrome C with Silver Nanoparticles. A Raman, Sers and Theoretical Study},
author = { C. Garrido and A.E. Aliaga and J.S. Gomez-Jeria and J.J. Carcamo and E. Clavijo and M. Campos-Vallette},
url = {/brokenurl#<Go to ISI>://WOS:000304686400014},
doi = {10.1016/j.vibspec.2012.01.011},
issn = {0924-2031},
year = {2012},
date = {2012-01-01},
journal = {Vibrational Spectroscopy},
volume = {61},
pages = {94-98},
publisher = {2012 Elsevier B.V.},
abstract = {The Raman and surface-enhanced Raman scattering (SERS) spectra of the C-terminal peptide of pigeon cytochrome C (PCC87-104). were recorded. This peptide is widely used to study the immune response in vivo. Hydrophobicity and net charge parameters of PCC87-104, allowed prediction of the nature of its interaction with colloidal nanostructured silver surfaces. The SERS spectrum provided information about the organization and orientation of PCC87-104 on the surface of silver nanoparticles (AgNPs). The batch to batch reproducible SERS spectra were obtained by adding the colloidal AgNPs solution onto the dried analyte sample. On the basis of the SERS information and the analysis of the net charge of each amino acid residue in the peptide sequence, it is concluded that the interaction of the peptide and the AgNPs is mainly induced and oriented by the lysine residues. The spectroscopic results are supported by quantum chemical calculations, performed by using Extended Huckel theory for a model of PCC87-104 interacting with a silver surface.},
keywords = {amino-acids, approximations aromatic-hydrocarbons, charge, enhanced extended hartree-fock huckel hydrophobicity, molecular-orbital net pcc87-104 peptide, polycyclic proteins, raman raman, scattering, spectroscopy, surface, surface-enhanced theories, theory, type},
pubstate = {published},
tppubtype = {article}
}