https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46009 Wed 10 Apr 2024 15:33:13 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:38690 Thu 16 Nov 2023 11:42:26 AEDT ]]> 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 Δ_fH values of giant fullerenes that are in effectively exact agreement with benchmark DSD-PBEP86/def2-QZVPP calculations. For fullerenes up to C₃₂₀, DFTB Δ_fH 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 (Δ_fH [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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18213 Sat 24 Mar 2018 08:04:55 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:33900 Mon 23 Sep 2019 13:35:32 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34404 Mon 03 Apr 2023 16:07:20 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43156 Fri 30 Jun 2023 10:46:54 AEST ]]>