https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 New phosphorene by phase combination with tunable electronic and mechanical properties https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35518 Wed 24 May 2023 12:29:33 AEST ]]> The ONIOM method and its applications https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28079 Tue 24 Aug 2021 14:28:13 AEST ]]> Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43345 Thu 15 Sep 2022 15:18:43 AEST ]]> General H₂ activation modes for Lewis acid-transition metal bifunctional catalysts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24746 PhDPBPh)Ni. There are four typical H₂ activation modes for LA-TM bifunctional catalysts: (1) the cis homolytic mode, (2) the trans homolytic mode, (3) the synergetic heterolytic mode, and (4) the dissociative heterolytic mode. The feature of each activation mode has been characterized by key transition state structures and natural bond orbital analysis. Among these four typical modes, (PhDPBPh)Ni catalyst most prefers the synergetic heterolytic mode (ΔG‡ = 29.7 kcal/mol); however the cis homolytic mode cannot be totally disregarded (ΔG‡ = 33.7 kcal/mol). In contrast, the trans homolytic mode and dissociative heterolytic mode are less feasible (ΔG‡ = ∼42 kcal/mol). The general mechanistic picture presented here is fundamentally important for the development and rational design of LA-TM catalysts in the future.]]> Sat 24 Mar 2018 07:11:02 AEDT ]]> Defect Engineering for Photocatalysis: From Ternary to Perovskite Oxynitrides https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41162 Fri 23 Feb 2024 10:25:52 AEDT ]]> Anion ordering and vacancy defects in niobium perovskite oxynitrides https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39005 Fri 08 Apr 2022 10:52:28 AEST ]]>