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Date: 2017
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1351230
Description: Understanding the interface formation of a conventional semiconductor with a monolayer of transition-metal dichalcogenides provides a necessary platform for the anticipated applications of dichalcogen... More
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Creators: Ahubelem, Nwakamma
Date: 2016
Language: eng
Resource Type: thesis
Identifier: http://hdl.handle.net/1959.13/1311967
Description: Research Doctorate - Doctor of Philosophy (PhD)
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Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1323167
Description: A general mechanism for H₂ activation by Lewis acid–transition metal (LA-TM) bifunctional catalysts has been presented via density functional theory (DFT) studies on a representative nickel borane sys... More
Reviewed: Reviewed
Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1337995
Description: Atomic force microscopy (AFM), density functional theory (DFT) calculations, and contact angle measurements have been used to investigate the liquid-highly ordered pyrolytic graphite (HOPG) electrode ... More
Reviewed: Reviewed
Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1337206
Description: Using density functional theory and guided by extensive scanning tunneling microscopy (STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH₃) molecules on the Si(00... More
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Reviewed: Reviewed
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Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1314033
Description: We present a quantum chemical investigation of benzofuran and cholorobenzofuran formation mechanisms during the combustion of 1,3-dichloropropene. Density functional theory and Gaussian-n therm... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1336786
Description: We combine combustion experiments and density functional theory (DFT) calculations to investigate the formation of chlorobenzenes from oxidative thermal decomposition of 1,3-dichloropropene. Mono- to ... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1336860
Description: The discovery of carbon nanotubes (CNTs) and graphene over the last two decades has heralded a new era in physics, chemistry and nanotechnology. During this time, intense efforts have been made toward... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1332219
Description: The color of Cu-Zn brasses range from the red of copper through bright yellow to grey-silver as the Zn content increases. Here we examine the mechanism by which these color changes occur. The optical ... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1328376
Description: AuAl₂ is an intermetallic compound with a vivid purple colour attributable to a bulk plasmon energy in the visible part of the spectrum. However, the colour of as-deposited thin films is not as strong... 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: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1306725
Description: The asymmetric slab approach and density functional theory (DFT) are used to discuss the interaction of isolated halogen atoms (F, Cl, Br and I) with the Ge(001)c(4 x 2) surface. For each adsorbate on... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1304482
Description: Observed differences between measured and calculated elastic constants for Ti₃SiC₂ are investigated using Density Functional Theory and Inelastic Neutron Scattering. The agreement between the calculat... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1305558
Description: Adsorption of isolated benzene and dichlorobenzene molecules on the Ge(1 0 0) surface is studied based on total energy and electronic structure density functional theory calculations. It is found that... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1303631
Description: The Si(111)2 × 1 surface has been widely studied via a range of different experimental and theoretical techniques, and found to adopt a π-bonded chain configuration. To determine an accurate electroni... More
Reviewed: Reviewed