https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Ab initio calculations of the electronic structure and bonding characteristics of LaB₆ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3278 Wed 11 Apr 2018 15:14:19 AEST ]]> Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: a molecular dynamics study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8232 Sat 24 Mar 2018 08:40:38 AEDT ]]> Self-propagating high-temperature synthesis of Ti3SiC2:I, ultra-high-speed neutron diffraction study of the reaction mechanism https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:1346 Sat 24 Mar 2018 08:32:40 AEDT ]]> Molecular dynamics simulation of the alloying reaction in Al-coated Ni nanoparticle https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10230 Sat 24 Mar 2018 08:11:27 AEDT ]]> Inelastic neutron scattering and density functional theory-molecular dynamics study of Si dynamics in Ti₃SiC₂ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20854 Sat 24 Mar 2018 08:02:54 AEDT ]]> Electronic poster: a massively parallel Lattice Monte Carlo algorithm in CUDA for thermal conduction simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:16283 Sat 24 Mar 2018 07:59:26 AEDT ]]> Self-propagating high-temperature synthesis of Ti₃SiC₂: II. Kinetics of ultra-high-speed reactions from in situ neutron diffraction https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:5455 Sat 24 Mar 2018 07:48:11 AEDT ]]> Investigating the enantioselectivity of alanine on a chiral Cu{421}R surface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22267 R surface. Very little enantioselectivity was observed in the HR-XPS thermal desorption; however, there was a large difference in the dissociation products left on the surface between the two enantiomers. NEXAFS spectroscopy also exhibited only minor differences in the molecular adsorption of the two enantiomer layers; however, low-energy electron diffraction (LEED) images revealed significant differences in the structure of the adsorbed layers. d-alanine forms a p(2 × 3) overlayer while l-alanine forms a combination of p(1 × 2) overlayer and faceted steps oriented in the [−110] direction. Intermolecular bonding and steric effects play a significant role in these stereoselective differences by maximizing the hydrogen bonding between the molecules. This study clearly shows that single chiral tests are not adequate to ascertain the true enantioselective properties of the given system.]]> Sat 24 Mar 2018 07:17:41 AEDT ]]>