https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:27720 Wed 24 Jul 2019 13:37:19 AEST ]]> The ONIOM method and its applications https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:28079 Tue 24 Aug 2021 14:28:13 AEST ]]> Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:20347 6h-symmetry is determined by two factors - viz. the disruption of the p-conjugation of the HGF and the geometrical deformation of the HGF structure. The thermodynamically most stable structure is achieved when the former factor is minimized, and the latter factor is simultaneously maximized. Infrared (IR) spectra computed using DFT and DFTB reveal a close correlation between the relative thermodynamic stabilities of the oxidized HGF structures and their IR spectral activities. The most stable oxidized structures exhibit significant IR activity between 600 and 1800 cm⁻¹, whereas less stable oxidized structures exhibit little to no activity in this region. In contrast, Raman spectra are found to be less informative in this respect.]]> Sat 24 Mar 2018 08:02:57 AEDT ]]> Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:20268 Sat 24 Mar 2018 07:59:54 AEDT ]]> Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:20269 Sat 24 Mar 2018 07:59:54 AEDT ]]> Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:18378 Sat 24 Mar 2018 07:52:41 AEDT ]]> Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:21358 Sat 24 Mar 2018 07:51:28 AEDT ]]> Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:26980 Sat 24 Mar 2018 07:26:59 AEDT ]]> Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:23699 Sat 24 Mar 2018 07:13:26 AEDT ]]> Crystalline Ni₃C as both carbon source and catalyst for graphene nucleation: a QM/MD study https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:26596 Mon 20 Nov 2023 14:18:28 AEDT ]]> Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:20914 Mon 12 Aug 2019 14:38:16 AEST ]]> Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:23406 Mon 12 Aug 2019 13:57:03 AEST ]]>