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Ponencia
Análisis de las barreras y ayudas que los estudiantes con discapacidad se encuentran en las aulas universitarias
(ASCOFADE y otros, 2012)
Este trabajo forma parte de un proyecto más amplio que está desarrollando en la Universidad de Sevilla1 (US) un grupo de investigadores de las diferentes áreas de conocimiento (Ciencias de la Salud, Ciencias Experimentales ...
Artículo
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
(American Institute of Physics Publising LLC, 2015)
A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, ...
Artículo
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
(American Institute of Physics (AIP), 2011)
A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free phthalocyanine (H2Pc) is presented. We developed an ab initio interaction potential for the system ...
Artículo
Electrostatic induced molecular tilting in self-assembled monolayers of n -octadecylamine on mica
(American Chemical Society, 2012)
Self-assembled monolayers of n-octadecylamine on mica (ODA/mica SAMs) have been investigated by atomic force microscopy (AFM) and by attenuated total reflectance infrared (ATR-FTIR) and X-ray photoelectron (XPS) spectroscopies. ...
Artículo
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
(AIP Publishing, 2012-05)
In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several substituent groups in different positions of the NKX-2311 structure. Two types of substitutions have ...
Artículo
Study of the reaction 2-(p-nitrophenyl)ethyl bromide + OH- in dimeric micellar solutions
(MDPI, 2011)
The dehydrobromination reaction 2-(p-nitrophenyl)ethyl bromide + OH− was investigated in several alkanediyl---bis(dodecyldimethylammonium) bromide, 12-s- 12,2Br− (with s = 2, 3, 4, 5, 6, 8, 10, 12) micellar solutions, ...
Artículo
Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
(AIP Publishing, 2012-09)
A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations with and without inclusion of dispersion correction is reported. Three different computational ...
Artículo
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
(American Institute of Physics (AIP), 2013)
One of the main pitfalls in EXAFS fitting is correlation among parameters, which can lead to unreli- able fits. The use of theoretical Debye-Waller factors (DWs) is a promising way to reduce the number of fitted parameters. ...
Artículo
AuNPs-DNA non-covalent interactions: improve of some studies and new avenues of research from negative results
(Universidade Federal do Espírito Santo, 2013)
Due to their chemical stability, high biocompatibility, excellent structural, optical, magnetic and catalytic properties, gold nanoparticles (AuNPs) have been widely used as therapeutics, delivery agents and transfection ...
Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)
We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study of polynuclear transition-metal complexes. We employ a new excitation selected configuration ...