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Mechanism of covalent adsorption of benzenesulfonamide onto COOH– and COCl– functionalised carbon nanotubes

Posted on 6. April, 2016.

The use of carbon nanotubes (CNTs) in drug delivery is a new, rapidly developing field. Different systems such as polymers, dendrimers, and liposomes have been used for drug delivery, but carbon nanotubes provide more effective structures due to their high drug loading capacities and good cell penetration qualities.


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A QM/MM study of NO oxidation on the nanocrystalline surface of tungsten oxide

Posted on 5. March, 2015.

Nitrogen oxides play a major role in air pollution, particularly in the creation of acid rain and photochemical smog. Among the methods that can be used to capture or eliminate these pollutants are adsorption on the surfaces of metal oxide semiconductors (MOSs) and followed by conversion into other materials.


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Mechanistic investigation of the electrooxidation of catechols in the presence of N-methylbenzylamine at room temperature:synthesis of new quinone derivatives 

Posted on 25. February, 2015.

The term quinone refers generally to a 1,4 or 1,2-diketone formally derived from dihydroxy aromatic compounds in which the two carbonyl groups are connected by a system of conjugated double bonds. Naturally-occurring quinones have attracted attention, because of their bright colour with possible uses as dyes and as drugs.


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Thermal decomposition and kinetic studies of solid riboflavin using model-free methods

Posted on 21. February, 2015.

Riboflavin (vitamin B2) has conjugated double bonds and nitrogen in its ring structure and commercially can be produced by chemical synthesis or microbial fermentation. It is present in most living systems, and in milk, eggs, meat products and vegetables which are essential for normal growth and development of the body, production and regulation of essential hormones, and formation of red blood cells.


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Effect of the gas-phase reaction on hydrogen microcombustion in a Pt/γ-Al2O3 catalytic plane channel with detailed chemical kinetic mechanisms

Posted on 11. February, 2015.

Micro-combustors are emerging as a powerful tool for the portable production of energy. The combustion-based micro-power generation systems may eventually replace environmentally non-benign and expensive lithium batteries in many devices due to the high energy density of hydrocarbon fuels (40 for hydrocarbon fuels versus 0.5 MJ kg-1 for lithium batteries).


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Towards understanding the role of Lewis acid on the regioselectivity and mechanism for the acetylation reaction of 2‑benzoxazolinone with acetyl chloride: a DFT study

Posted on 15. January, 2015.

This paper in Progress in Reaction Kinetics and Mechanism is a theoretical study of the role of the Lewis acid on the regioselectivity in the acylation reaction of 2‑benzoxazolinone with acetyl chloride and has been carried out through DFT calculations at the B3LYP/6-31G** level of theory. 


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Quantum mechanical study on the rate determining steps of the reaction between 2-aminopyrimidine with dichloro-[1-methyl-2-(naphthylazo) imidazole] palladium(II) complex

Posted on 4. December, 2014.

In this work, using quantum mechanics, the mechanism of reaction between 2-aminopyrimidine with dichloro-[1-methyl-2-(naphthylazo) imidazole] palladium(II) complex was investigated. The reaction produces two five-coordinated intermediates which are converted into final products through two possible pathways (nucleophile-dependent pathway and solvent-dependent pathway).


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Efficient heterogeneous catalyst for biodiesel production from soybean oil over modified CaO

Posted on 14. November, 2014.

To solve environmental pollution and the depletion of fossil resources in the world, biodiesel is viewed as a renewable and economic fuel. Fatty acid methyl esters, as biodiesel, derived from seed oils or animal fats, have already been found to be an attractive alternative fuel in diesel engines.


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Photocatalytic degradation kinetics of Congo Red dye in a sonophotoreactor with nanotube TiO2

Posted on 17. September, 2014.

Nanotechnology can been used to improve textile properties giving them multi-functional characteristics. Thus, the application of nanoparticles on textile materials has been the object of much research, producing finished fabrics with different functional performances.


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