GlobalView

Showing items 1 - 15 of 65.

Add to Quick Collection   All 65 Results

Sort:
 Add All Items to Quick Collection
Date: 2014
Language: eng
Resource Type: conference paper
Identifier: http://hdl.handle.net/1959.13/1307709
Description: In recent years, the use of nitrogenous industrial explosives has come under intense scrutiny by environmental agencies due to emission of toxic fumes to the atmosphere during blasting of ammonium nit... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1336664
Description: Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown that the Cl-terminated ... 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: 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: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1327281
Description: The aromatic spin trap 3,5-dibromo-4-nitrosobenzene sulfonate (DBNBS) is an efficient nitric oxide scavenger that has the potential to be employed for the control of NOX emissions from indu... 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: 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: 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: 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: 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
Full Text: Full Text
Reviewed: Reviewed
Image Thumbnail
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
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/936362
Description: This contribution studies the decomposition of folpet fungicide under oxidative conditions and compares the product species with those of captan fungicide, which is structurally related to folpet. Tox... More
Reviewed: Reviewed
Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1329190
Description: This paper investigates the thermal decomposition of technical endosulfan under oxidative conditions and the subsequent formation of polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans (P... More
Reviewed: Reviewed