https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Initial competing chemical pathways during floating catalyst chemical vapor deposition carbon nanotube growth https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:38045 2 on the Fc decomposition mechanism and show that the dissociation of these species into C2Hx radicals and C atoms provides the key growth agents for the nucleation of carbon chains from Fc-derived species such as cyclopentadienyl rings. Without an additional growth precursor, Fc decomposes via the spontaneous cleavage of Fe-C and C-H bonds, thereby enabling Fe atoms to cluster and form the floating catalyst. On the basis of these simulations, we detail the two competing chemical pathways present during the initial stages of FCCVD: Fe catalyst nanoparticle growth and carbon chain growth. The latter is accelerated in the presence of the additional growth precursors, with the identity of the precursor determining the nature of the balance between these competing pathways.]]> Wed 28 Jul 2021 15:18:57 AEST ]]> Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:54557 Wed 28 Feb 2024 10:25:41 AEDT ]]> Effect of halides on the solvation of poly(ethylene oxide) in the ionic liquid propylammonium nitrate https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35476  Br− addition > Cl− addition. Our experimental observations are consistent with the recently reported solvation structure of PEO in these solutions (Stefanovic et al., 2018). The increased charge density from NO3− to Br− to Cl− results in greater net ionic interaction between the ionic charge centres. As PEO interacts with PAN primarily through the ammonium hydrogens of the cation, this increased ionic interaction effectively displaces the PEO, resulting in poorer solvation.]]> Wed 24 May 2023 15:03:35 AEST ]]> 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 ]]> Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27704 Wed 24 Jul 2019 15:36:26 AEST ]]> Structure and absorption in C₆₀-zinc tetra-phenylporphyrin composite materials: a computational study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27164 Wed 24 Jul 2019 15:22:22 AEST ]]> Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22688 n thermochemical methods are used to propose detailed mechanistic reaction pathways. These calculations indicate that oxidation of phenylvinyl radical intermediates and subsequent ring closure are key mechanistic pathways in the formation of benzofuran and chlorobenzofuran. Thermochemical and kinetic parameters presented herein will assist in further elucidation of dioxin formation mechanisms from thermolyses of hydrocarbon moieties.]]> Wed 24 Jul 2019 13:51:26 AEST ]]> The influence of magnetic moment on carbon nanotube nucleation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24968 via altering the magnetic moment of the catalyst-carbon interface. We also show that higher magnetic moments leads to slower SWCNT nucleation. This is a consequence of the extent of Fe → C charge transfer, which is proportional to the total magnetic moment. As the magnetic moment is increased, the Fe₃₈ nanoparticle has higher catalytic activity and is able to stabilise carbon in its subsurface region, thereby impeding the nucleation process.]]> Wed 24 Jul 2019 13:44:26 AEST ]]> Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27720 Wed 24 Jul 2019 13:37:19 AEST ]]> Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26103 Wed 24 Jul 2019 13:16:20 AEST ]]> Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34338 Wed 24 Jul 2019 13:04:50 AEST ]]> Catalytic CVD synthesis of boron nitride and carbon nanomaterials - synergies between experiment and theory https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34062 Wed 24 Jul 2019 12:58:07 AEST ]]> Inducing regioselective chemical reactivity in graphene with alkali metal intercalation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35395 Na > Li), as are stronger-interacting substrates (e.g. Ni > Cu). Despite the electropositivity of these alkali metal adsorbates, analysis of charge transfer between the alkali metal, the substrate and the adsorbed graphene layer indicates that charge transfer does not give rise to the observed regioselective reactivity. Instead, the increased reactivity induced in the graphene structure is shown to arise from the geometrical distortion of the graphene layer imposed by the intercalated adsorbed atom. We show that this strategy can be used with arbitrary adsorbates and substrate defects, provided such structures are stable, towards controlling the mesoscale patterning and chemical functionalisation of graphene structures.]]> Wed 24 Jul 2019 12:34:22 AEST ]]> Nanostructure of propylammonium nitrate in the presence of poly(ethylene oxide) and halide salts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35397 - and Br- anions to PAN disrupts the structure within the PAN charged domain due to competition between nitrate and halide anions for the ammonium charge centre. This disruption increases with halide concentration (up to 10 mol. %). However, at these concentrations, halide addition has little effect on the structure of the PAN nonpolar domain. Addition of PEO to pure PAN also disrupts the structure within the charged domain of the liquid due to hydrogen bonding between the charge groups and the terminal PEO hydroxyl groups. There is little other association between the PEO structure and the surrounding ionic liquid solvent, with strong PEO self-interaction yielding a compact, coiled polymer morphology. Halide addition results in greater association between the ionic liquid charge centres and the ethylene oxide components of the PEO structure, resulting in reduced conformational flexibility, compared to that observed in pure PAN. Similarly, PEO self-interactions increase in the presence of Cl- and Br- anions, compared to PAN, indicating that the addition of halide salts to PAN decreases its utility as a molecular solvent for polymers such as PEO.]]> Wed 24 Jul 2019 12:34:21 AEST ]]> Understanding specific ion effects and the Hofmeister series https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51167 Wed 23 Aug 2023 17:30:44 AEST ]]> Hofmeister effects influence bulk nanostructure in a protic ionic liquid https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50877 Wed 16 Aug 2023 10:51:36 AEST ]]> First-principles thermochemical properties of hexagonal and cubic phase BaMnO<inf>3</inf> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51033 Wed 16 Aug 2023 10:16:43 AEST ]]> A global reaction route mapping-based kinetic Monte Carlo algorithm https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:29595 Wed 11 Apr 2018 15:12:08 AEST ]]> Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4302 Wed 11 Apr 2018 12:25:48 AEST ]]> 3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations. https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:14679 Wed 11 Apr 2018 10:12:06 AEST ]]> o-Vanillin derived schiff bases and their organotin(IV) compounds: synthesis, structural characterisation, in-silico studies and cytotoxicity https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34765 1H, 13C, 119Sn) NMR and mass spectrometry, and single crystal X-ray diffraction. The organotin(IV) compounds were synthesised from the reaction of Ph2SnCl2 or Me2SnCl2 with the Schiff bases (S2MoVaH/S4MoVaH/SBoVaH) to form a total of six new organotin(IV) compounds that had a general formula of [R2Sn(L)] (where L = Schiff base; R = Ph or Me). The molecular geometries of Me2Sn(S2MoVa), Me2Sn(S4MoVa) and Me2Sn(SBoVa) were established by X-ray crystallography and verified using density functional theory calculations. Interestingly, each experimental structure contained two independent but chemically similar molecules in the crystallographic asymmetric unit. The coordination geometry for each molecule was defined by thiolate-sulphur, phenoxide-oxygen and imine-nitrogen atoms derived from a dinegative, tridentate dithiocarbazate ligand with the remaining positions occupied by the methyl-carbon atoms of the organo groups. In each case, the resulting five-coordinate C2NOS geometry was almost exactly intermediate between ideal trigonal-bipyramidal and square-pyramidal geometries. The cytotoxic activities of the Schiff bases and organotin(IV) compounds were investigated against EJ-28 and RT-112 (bladder), HT29 (colon), U87 and SJ-G2 (glioblastoma), MCF-7 (breast) A2780 (ovarian), H460 (lung), A431 (skin), DU145 (prostate), BE2-C (neuroblastoma) and MIA (pancreatic) cancer cell lines and one normal breast cell line (MCF-10A). Diphenyltin(IV) compounds exhibited greater potency than either the Schiff bases or the respective dimethyltin(IV) compounds. Mechanistic studies on the action of these compounds against bladder cancer cells revealed that they induced the production of reactive oxygen species (ROS). The bladder cancer cells were apoptotic after 24 h post-treatment with the diphenyltin(IV) compounds. The interactions of the organotin(IV) compounds with calf thymus DNA (CT-DNA) were experimentally explored using UV-vis absorption spectroscopy. This study revealed that the organotin(IV) compounds have strong DNA binding affinity, verified via molecular docking simulations, which suggests that these organotin(IV) compounds interact with DNA via groove-binding interactions.]]> Wed 09 Feb 2022 15:52:49 AEDT ]]> Hybrid low-dimensional carbon allotropes formed in gas phase https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39876 Wed 06 Jul 2022 08:57:24 AEST ]]> Boron nitride nanotube nucleation via network fusion during catalytic chemical vapor deposition https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36653 2 from the CVD feedstock, the formation and polymerization of B-N chain structures, and the repeated cleavage of homoelemental B-B/N-N bonds by the catalyst surface. Defect-free BNNT cap structures then form perpendicular to the catalyst surface via direct fusion of adjacent BN networks. This BNNT network fusion mechanism is a marked deviation from the established mechanism for carbon nanotube nucleation during CVD and potentially explains why CVD-synthesized BNNTs are frequently observed having sharper tips and wider diameters compared to CVD-synthesized carbon nanotubes.]]> Wed 02 Sep 2020 13:49:19 AEST ]]> A graph neural network model with local environment pooling for predicting adsorption energies https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50692 Wed 02 Aug 2023 11:16:26 AEST ]]> Vacancy diffusion barriers in TaON and Ta₃N₅ water-splitting photocatalysts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36723 Wed 01 Jul 2020 11:00:42 AEST ]]> A Quantum Chemical Molecular Dynamics Repository of Solvated Ions https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50426 Tue 25 Jul 2023 18:47:32 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 ]]> Decomposing Hofmeister effects on amino acid residues with symmetry adapted perturbation theory https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50954 Tue 22 Aug 2023 11:32:00 AEST ]]> Energy and charge transfer at the Boron Nitride Nanotube - catalyst growth interface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47177 Tue 21 Mar 2023 18:09:43 AEDT ]]> Synthesis, characterisation and structure determination of 3-[(1Z)-{2-[bis({[(2-methylphenyl)methyl]sulfanyl})methylidene]hydrazin-1-ylidene}methyl]benzene-1,2-diol https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41387 Tue 02 Aug 2022 17:40:34 AEST ]]> The electrostatic origins of specific ion effects: Quantifying the Hofmeister series for anions https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39915 Thu 30 Jun 2022 11:41:32 AEST ]]> 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 ]]> Dithiocarbazate Ligand-Based Cu(II), Ni(II), and Zn(II) Complexes: Synthesis, Structural Investigations, Cytotoxicity, DNA Binding, and Molecular Docking Studies https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:44831 Thu 27 Oct 2022 13:52:11 AEDT ]]> Boron nitride nucleation mechanism during chemical vapor deposition https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36705 2O2 and NH3 precursors lead to the nucleation and growth of BN nanostructures in the presence of a boron nanoparticle. The formation of BN rings is mediated by the boron nanoparticle and is promoted by the formation of H2O. Gas-phase H2 is also produced during this process; however, we demonstrate that H2 and H2O formation serves two distinctly different roles during BN nucleation. H2 formation promotes the clustering of BxOx species to form catalytic B nanoparticles; H2O formation promotes BN bond formation and ultimately BN ring condensation, both in the gas phase and at the nanoparticle surface. Thermal annealing of amorphous BN networks formed via this reaction undergo defect healing over significant simulation times (∼20 ns) to afford tube-like BN nanostructures.]]> Thu 25 Jun 2020 15:00:41 AEST ]]> Improved representations of heterogeneous carbon reforming catalysis using machine learning https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46498 Thu 24 Nov 2022 13:58:21 AEDT ]]> Ion specificity in the measured concentration depth profile of ions at the Vapor-Glycerol interface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51171 Thu 24 Aug 2023 14:33:44 AEST ]]> Scalable growth of single-walled carbon nanotubes with a highly uniform structure https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37567 Thu 18 Feb 2021 16:15:23 AEDT ]]> Reaction pathways in the solid state and the Hubbard U correction https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:49353 Thu 18 Apr 2024 10:24:43 AEST ]]> The Hubbard-U correction and optical properties of d⁰ metal oxide photocatalysts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:42677 Thu 18 Apr 2024 10:11:04 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 ]]> 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 ]]> Molecular dynamics simulation of the low-temperature partial oxidation of CH4 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8284 Sat 24 Mar 2018 08:40:28 AEDT ]]> Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7355 and angle <θ> were 2.4995 Å and 17.1°, respectively. The ab initio (¹A₁) NaH₂⁺ PES yielded a dissociation energy (D₀) value of 10.3 kJ mol⁻¹, which is in excellent agreement with the experimental value of 10.3 ± 0.8 kJ mol⁻¹ (Bushnell et al. in J Phys Chem 98:2044, 1994). An analytical dipole moment surface was constructed using 90 CCSD(T) points. Rovibrational spectra of (¹A₁) NaH₂⁺, (¹A') NaHD⁺ and (¹A₁) NaD₂⁺ for v ≤ 10, J ≤ 5 were constructed using rovibrational transition moment matrix elements calculated in a novel manner that employs the analytical dipole moment surface (DMS). The rovibrational structure of the Na⁺-H₂ vHH = 1 ← vHH = 0 band was calculated and compared to that of Li⁺-H₂.]]> Sat 24 Mar 2018 08:40:16 AEDT ]]> Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7578 Sat 24 Mar 2018 08:37:22 AEDT ]]> Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10981 Sat 24 Mar 2018 08:07:57 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 ]]> Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra https://nova.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://nova.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://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20269 Sat 24 Mar 2018 07:59:54 AEDT ]]> Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20591 Sat 24 Mar 2018 07:55:31 AEDT ]]> Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates https://nova.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://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21358 Sat 24 Mar 2018 07:51:28 AEDT ]]> Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:5144 Sat 24 Mar 2018 07:49:43 AEDT ]]> Trends in low-lying electronic states of XH₂ (X = Li, Na, K) https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:5138 Sat 24 Mar 2018 07:49:39 AEDT ]]> Structural and energetic trends in Group-I and II hydrohelide cations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:5628 Sat 24 Mar 2018 07:49:19 AEDT ]]> Ab initio electronic and rovibrational structure of MgH₂²⁺ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:5400 Sat 24 Mar 2018 07:43:56 AEDT ]]> Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27923 Sat 24 Mar 2018 07:36:08 AEDT ]]> Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3250 Sat 24 Mar 2018 07:21:23 AEDT ]]> Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3249 Sat 24 Mar 2018 07:21:23 AEDT ]]> Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3248 Sat 24 Mar 2018 07:21:23 AEDT ]]> Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3180 band was found to have the greatest spectral intensity with respect to the ground electronic states of ⁶,⁷LiH₂⁺, ⁶,⁷LiHD⁺, and ⁶,⁷LiD₂⁺. In each case, the most intense rovibrational transitions have been assigned unequivocally using the J, Ka, Kc assignment scheme.]]> Sat 24 Mar 2018 07:18:09 AEDT ]]> Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:23699 Sat 24 Mar 2018 07:13:26 AEDT ]]> 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 ]]> Low-Cost Pt Alloys for Heterogeneous Catalysis Predicted by Density Functional Theory and Active Learning https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48716 Mon 29 Jan 2024 18:47:51 AEDT ]]> High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:54029 Mon 29 Jan 2024 13:34:38 AEDT ]]> Selective cytotoxicity of organotin(IV) compounds with 2,3-dihydroxybenzyldithiocarbazate Schiff bases https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46611 Mon 28 Nov 2022 10:36:23 AEDT ]]> Specific Ion Effects at the Vapor-Formamide Interface: A Reverse Hofmeister Series in Ion Concentration Depth Profiles https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51970 Mon 25 Sep 2023 10:03:17 AEST ]]> Cytotoxicity of Tin(IV)-based compounds: a review https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:38287 Mon 23 Aug 2021 15:10:38 AEST ]]> Boron nitride nanotube nucleation during Ni-catalyzed boron oxide chemical vapor deposition https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36649 2O production being assumed to accompany the formation of BN during BOCVD, we do not observe Ni-catalyzed evolution of H2O, although significant amounts of H2 is evident. At low oxygen chemical potentials, defect-free BN ring networks are produced following the oligomerization of BN chain structures and the Ni-catalyzed cleavage of homoelemental B-B and N-N bonds. The BNNT tip structures align perpendicular to the surface via the direct fusion of adjacent BN ring networks via a mechanism that is a stark departure from that observed for carbon nanotube nucleation.]]> Mon 22 Jun 2020 14:38:29 AEST ]]> Electronic structure and high-temperature thermochemistry of BaZrO₃₋δ perovskite from first-principles calculations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35470 3−δ perovskites are attractive candidates for high-temperature mixed ionic electronic conduction processes, due to their ability to produce mixed oxidation states and accommodate oxygen vacancies. Here, we examine the electronic structure and high-temperature thermochemistry of stoichiometric and non-stoichiometric cubic BaZrO3−δ perovskites for high defect concentration (δ = 0-0.5) using first-principles density functional theory (DFT) and density functional perturbation theory (DFPT) calculations. Our results show that the electronic structures of these perovskites under increasing oxygen deficiency are characterized by highly localized reduction of Zr⁴⁺ t2g orbitals in the vicinity of the oxygen defects, irrespective of the value of δ. Temperature dependent thermodynamic properties of pristine- and defective-BaZrO3−δ show consistency with oxygen vacancy concentration. A comparison of predicted thermochemical properties with and without explicit vibrational corrections demonstrates their relative stability and implications at high-temperatures, as reduction Gibbs free energies in BaZrO3−δ exhibit large deviations above 1000 K. We elucidate the physical origins of these deviations via a phonon mode analysis.]]> Mon 22 Jun 2020 13:28:55 AEST ]]> Performance of DFT for C-₆₀ isomerization energies: a noticeable exception to Jacob's ladder https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41901 Mon 15 Aug 2022 14:08:26 AEST ]]> Group and period-based representations for improved machine learning prediction of heterogeneous alloy catalysts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47973 Mon 13 Feb 2023 16:12:53 AEDT ]]> Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20914 Mon 12 Aug 2019 14:38:16 AEST ]]> Assessment of the density functional tight binding method for protic ionic liquids https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19863 Mon 12 Aug 2019 14:17:31 AEST ]]> Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:23406 Mon 12 Aug 2019 13:57:03 AEST ]]> Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27362 Mon 12 Aug 2019 13:56:34 AEST ]]> Tin(IV) compounds of tridentate thiosemicarbazone Schiff bases: synthesis, characterization, in-silico analysis and in vitro cytotoxicity https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:44154 2Sn(Ln)] and [Sn(Ln)2] (where R = Ph or Me; Ln = 1, 2, 3 and 4) were synthesized and characterized by elemental analysis, IR, UV–vis, mass spectrometry and multinuclear NMR (1H, 13C and 119Sn) spectroscopy. X-ray crystallographic data was obtained for 11′, a 2:1 co-crystal between Ph2Sn(L2) (11) and 3-methoxysalicylaldehyde azine, and Me2Sn(L2) (12) where L2H2 is 2-(2-hydroxy-3-methoxybenzylidene)-N-phenylhydrazinecarbothioamide. The analysis revealed distinct coordination geometries for 11 and 12 approaching trigonal–bipyramidal. In the crystal of 11′, supramolecular dimers arising from aminesingle bondNsingle bondH…S(thiolate) hydrogen bonding and {…HNCS}2 synthons are evident; π(chelate ring)…π(oxidobenzylidene) stacking is also apparent. In the crystal of 12, supramolecular, helical chains are generated by a combination of aminesingle bondNsingle bondH…O(phenoxide) hydrogen bonding and Sn…S secondary bonding. The cytotoxic activity of the compounds against a panel of ten cancer cell lines, [HT29 (colon), U87 and SJ-G2 (glioblastoma), MCF-7 (breast), A2780 (ovarian), H460 (lung), A431 (skin), DU145 (prostate), BE2-C (neuroblastoma) and MIA (pancreas), and one normal cell line, MCF-10A (normal breast)] were investigated. The thiosemicarbazone Schiff bases 1 and 4 as well as the diphenyltin(IV) compounds showed a strong ability to inhibit the growth of cancer cells, with particular selectivity against HT29, MCF-7, A2780, A431, BE2-C, SJ-G2 and MIA cell lines. The structure–activity relationship of all these compounds were studied by evaluating the effect of alkyl and aryl groups attached on the thiosemicarbazone backbone, the methoxy/hydroxyl groups present at the meta-position of the phenyl ring and alkyl or aryl groups bound to the tin center.]]> Mon 10 Oct 2022 09:31:33 AEDT ]]> NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents-The Role of the Hydrogen Bond Donor https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48823 Mon 10 Apr 2023 10:35:32 AEST ]]> How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth? https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35218 Mon 03 Apr 2023 16:57:57 AEST ]]> Polymer solvation in choline chloride deep eutectic solvents modulated by the hydrogen bond donor https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34404 Mon 03 Apr 2023 16:07:20 AEST ]]> 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 ]]> Effect of ammonia on chemical vapour deposition and carbon nanotube nucleation mechanisms https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:31409 via the production of hydrogen (iso)cyanide, thus impeding the growth of extended carbon chains. Simultaneously, ammonia hydrogen passivates carbon dangling bonds, which impedes nanotube nucleation and promotes defect healing. Combined, these effects lead to slower, more controllable nucleation and growth kinetics.]]> Fri 28 Jun 2019 12:21:05 AEST ]]> Chiral-selective carbon nanotube etching with ammonia: a quantum chemical investigation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:29491 Fri 28 Jun 2019 11:53:08 AEST ]]> Lewis strength determines specific-ion effects in aqueous and nonaqueous solvents https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36712 Fri 26 Jun 2020 09:26:42 AEST ]]> Electronic structure and high-temperature thermochemistry of oxygen-deficient BaMO3 (M = Ti - Cu) perovskites https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48659 3 (M = Ti – Cu) perovskites using accurate first-principles calculations. The electronic structure across this series of perovskites varies from a semiconductor/insulator to a ferromagnetic and ultimately metallic character, and this leads to a change in the intrinsic stability of the perovskite lattices of more than 700 kJ mol–1. However, these intrinsic trends are disrupted significantly when explicit thermochemical corrections, relevant to high-temperature applications, are included in reduction free energies. The key factor in this respect is the temperature-dependent entropic contribution, which is distinct for each perovskite. We demonstrate that this is a reflection of the unique instabilities of each perovskite structure at high temperatures.]]> Fri 24 Mar 2023 16:12:09 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 ]]> Why Carbon Nanotubes Grow https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51718 Fri 15 Sep 2023 17:54:41 AEST ]]> Homoleptic tin(IV) compounds containing tridentate ONS dithiocarbazate Schiff bases: synthesis, X-ray crystallography, DFT and cytotoxicity studies https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40152 2L1, H2L2 and H2L3) and 2,3-dihydroxybenzaldehyde (H2L4, H2L5 and H2L6) (where H2Ln = di-acids of Schiff base) are reported. The compounds were characterised by elemental analysis, FT-IR and multinuclear NMR (1H, 13C and 119Sn) spectroscopy. The crystal structures of tin(IV) [S-4-methybenzyl-β-N-(2-hydroxy-3-methoxybenzylmethylene)dithiocarbazate] (2) and tin(IV) [S-benzyl-β-N-(2-hydroxy-3-methoxy benzylmethylene)dithiocarbazate] (3) were determined by X-ray single crystal diffraction analysis. X-ray crystallography showed the molecular geometries in homoleptic 2 and 3 to be quite similar in which the dinegative tridentate ligand coordinated the tin atoms via thiolate-S, phenoxide-O and imine-N atoms. The coordination geometries are based on an octahedron with like-atoms mutually trans. The experimental findings were validated by density functional theory (DFT) calculations at the B3LYP/LanL2DZ/6-311G(d,p) level of theory. All the tin(IV) compounds, except the insoluble compound 2 were screened for their in vitro cytotoxicity against a panel ten of cancer cell lines and one normal breast cell line (MCF-10 A) by MTT assay. Interestingly, the cytotoxicity of five tin(IV) compounds against HT29, MCF7 and MIA was higher than the reference drug, cisplatin.]]> Fri 15 Jul 2022 09:53:50 AEST ]]> Accurate Thermochemical and Kinetic Stabilities of C84 Isomers https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:42970 Fri 09 Sep 2022 12:32:51 AEST ]]> 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 ]]> Affinities of solvated rare earth cations with collectors and mineral interfaces: A density functional theory investigation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:55258 Fri 03 May 2024 15:23:06 AEST ]]> Catalyst- and etchant-dependent mechanisms of single-walled carbon nanotube nucleation during chemical vapor deposition https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35217 Fri 03 Apr 2020 13:22:37 AEDT ]]>