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STUDY OF THE INTERACTIONS BETWEEN COPPER(II) ACETATE MONOHYDRATE AND OROTIC ACID AND OROTATE LIGANDS
(Sociedad Chilena de Química, 2010)
Optical and structural properties of cyanine dyes via electronic structure calculations
(2021-05-01)
Cyanine dyes are interesting compounds for diverse technological applications mainly because of their unique optoelectronic properties. Despite their interesting features, in general, structural and optical properties of ...
Flammability limits temperature dependence of pure compounds in air at atmospheric pressure
(2017-01-01)
The objective of the present work is to study the temperature dependence of the flammability limits for pure compounds, and to develop a methodology to determine these limits in air at atmospheric pressure and at different ...
Magnetoresistance profiles of quasiperiodic Fe/Cr structures
(Elsevier, 2003-06-10)
AM1/CI study of a molecular rectifier
(Elsevier Science BvAmsterdamHolanda, 1998)
Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
(Sage Publications, 2013-05)
The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular ...
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives
(Sociedade Brasileira de Química, 2015)
For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules ...
SEMI-EMPIRICAL DETERMINATION OF THE MASS DISTRIBUTION OF HORIZONTAL BRANCH STARS IN M3
(AMERICAN INSTITUTE OF PHYSICS, 2007)
We determine, by means of a semi-empirical study, the masses of horizontal branch stars in the globular cluster M3 (NGC 5272). We used the most recent and reliable observational datasets (broadband BVI photometry) available ...
On the conformational disorder of PHTP : oligothiophene inclusion compounds: A semi-empirical and ab initio study
(ELSEVIER, 2006-10)
A study at the semi-empirical and ab initio level of models of the supramolecular architecture of perhydrotriphenylene and terthiophene (PHTP:T3) inclusion compound shows that the observed conformational disorder in this ...