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Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1324903
Description: We use a combination of experimental measurements and density functional theory calculations to show that modification of the band structure of Cu by additions of Al causes an unexpected enhancement o... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1306098
Description: The adsorption of acetone on the Ge(001) surface has been investigated using density functional theory (DFT). We have considered a number of different possible adsorbate configurations corresponding t... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1301763
Description: We present a detailed analysis of the factors influencing the formation of epoxide and ether groups in graphene nanoflakes using conventional density functional theory (DFT), the density-functional ti... More
Reviewed: Reviewed
Date: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/34043
Description: Density functional theory (DFT) calculations have been used to obtain thermochemical parameters for formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF) from the oxidation of 2... More
Reviewed: Reviewed
Date: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33953
Description: A density functional theory (DFT) study was carried out to investigate possible reactions of dibenzofuran (DF) and dibenzo-p-dioxin (DD) in a reducing environment. Reaction energies, barrier heights, ... More
Reviewed: Reviewed
Date: 2006
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/26640
Description: A density functional theory (DFT) study of the reaction of dibenzofuranyl radical with oxygen molecule has been made. The geometries, energies, and vibrational frequencies of the reactant, transition ... More
Reviewed: Reviewed
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