https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35478 Thu 30 Jan 2020 16:34:09 AEDT ]]> Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46067 fH values of the 1812 structural isomers of C60, reproduce subtle trends in ΔfH values for 24 isolated pentagon rule (IPR) isomers of C84, and predict ΔfH values of giant fullerenes that are in effectively exact agreement with benchmark DSD-PBEP86/def2-QZVPP calculations. For fullerenes up to C320, DFTB ΔfH values are within 1.0 kJ mol−1 of DSD-PBEP86/def2-QZVPP values per carbon atom, and on a per carbon atom basis DFTB3-D/3ob yields exactly the same numerical trend of (ΔfH [per carbon] = 722n−0.72 + 5.2 kJ mol−1). DFTB3-D/3ob is therefore an accurate replacement for high-level DHDFT and composite thermochemical methods in predicting of thermochemical stabilities of giant fullerenes and analogous nanocarbon architectures.]]> Thu 10 Nov 2022 14:16:02 AEDT ]]> Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18213 Sat 24 Mar 2018 08:04:55 AEDT ]]> Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17541 2). In this study, we calculate energy profiles for the sequence: reactant + HO2 → [complex of reactants] → transition state → [complex of products] → product + H2O2 for methanol, ethenol (i.e., C2H3OH), acetaldehyde, toluene, and phenol. Rate constants are provided in the simple Arrhenius form. Reasonable agreement was obtained with the limited literature data available for acetaldehyde and toluene. Addition of HO2 to the various distinct sites in phenol is investigated. Direct abstraction of the hydroxyl H was found to dominate over HO2 addition to the ring. The results presented herein should be useful in modeling the lower temperature oxidation of the five compounds considered, especially at low temperature where the HO2 is expected to exist at reactive levels.]]> Sat 24 Mar 2018 08:03:57 AEDT ]]> Surface electronic structure calculations using the MBJLDA potential: application to Si(111) 2 3 1 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20693 Sat 24 Mar 2018 07:55:39 AEDT ]]> Density functional tight binding-based free energy simulations in the DFTB plus program https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43156 Fri 30 Jun 2023 10:46:54 AEST ]]>