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Date: 2009
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/916725
Description: This article reports the computational and experimental results of the thermal decomposition of permethrin, a potential source of dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF). We ... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1065678
Description: This study has examined the kinetics of the decomposition of nitrosyl thiocyanate (ONSCN) by stopped flow UV–vis spectrophotometry, with the reaction products identified and quantified by infrared spe... More
Reviewed: Reviewed
Date: 2008
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/43095
Description: Interactions between a 2-chlorophenol molecule and the Cu(100) surface have been analyzed using a first-principles density functional theory (DFT) plane-wave method as the first step in gaining a deta... More
Reviewed: Reviewed
Date: 2010
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/926669
Description: This study develops the reaction pathway map for the unimolecular decomposition of catechol, a model compound for various structural entities present in biomass, coal, and wood. Reaction rate constant... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1065836
Description: The effect of chlorine (Cl) chemisorption on the energetics and atomic structure of the Cu(001) surface over a wide range of chlorine pressures and temperatures has been studied using equilibrium ab i... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: conference paper
Identifier: http://hdl.handle.net/1959.13/1065478
Description: We have modified zeolite Na-Y (Si/Al = 2.55) with triethylenetetramine (TETA), using a wet-impregnation method, with the aim of synthesising a hybrid material with enhanced CO2 adsorption c... More
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Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1065911
Description: The interaction of atomic chlorine with the Cu(110) surface is studied using density functional theory and ab initio atomistic thermodynamics. The calculated surface free energies of different Cl/Cu(1... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: conference paper
Identifier: http://hdl.handle.net/1959.13/1035982
Description: Several varieties of linseed oil are commercially available, and they have been used for many applications especially in decorative furniture finishing and as an oil painting medium. The addition of m... More
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Date: 2008
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/39541
Description: The atmospheric degradation of dibenzofuran (DF) initiated by OH addition has been studied by using density functional theory (B3LYP method). Site C1 in DF is predicted to be the favored site for OH a... More
Reviewed: Reviewed
Date: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1309241
Description: The pathways of volatile organic compound (VOC) formation have been investigated through a computational study, employing the Gaussian 03 suite of programs. We optimized geometries and zero-point vibr... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1068042
Description: Using density functional theory and periodic slabs, we have studied water formation via HCl oxidation on the Cu(1 0 0) surface. We show that while adsorbed chlorine increases the stability of water on... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1300949
Description: This contribution examines the chemical trapping of nitric oxide (formed during chemical gassing of water-in-oil emulsion) using the aromatic nitroso compounds nitrosobenzene sulfonate (NBS), 3,5-dime... More
Reviewed: Reviewed
Date: 2010
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/928720
Description: Density functional theory calculations have been performed to study the combined interaction of oxygen and chlorine with the Cu(100) surface. We found the presence of atomic chlorine increases the sta... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: conference paper
Identifier: http://hdl.handle.net/1959.13/1035989
Description: This study presents an investigation into the gas phase thermal decomposition of captafol, a sulfenimide fungicide which consists of a thiotetrachloroethyl (-SCCl2CHCl2) group bo... More
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Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/936308
Description: Phthalimide (PI) and tetrahydrophthalimide (THPI) are two structurally similar compounds extensively used as intermediates for the synthesis of variety of industrial chemicals. This paper investigates... More
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