ORCID Profile
0000-0002-7448-6774
Current Organisation
Utrecht University
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Structural Chemistry and Spectroscopy | Biochemistry and Cell Biology | Structural Biology (incl. Macromolecular Modelling) | Nanochemistry and Supramolecular Chemistry
Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Physical Sciences | Expanding Knowledge in the Biological Sciences |
Publisher: American Chemical Society (ACS)
Date: 14-07-2020
Publisher: Springer Science and Business Media LLC
Date: 10-10-2018
Publisher: American Chemical Society (ACS)
Date: 05-06-2019
DOI: 10.1021/ACS.JPCLETT.9B01195
Abstract: Herein we employed a first-principles method based on density functional theory to investigate the surface energy and growth kinetics of wurtzite nanoplatelets to elucidate why nanoplatelets exhibit a uniform thickness of eight monolayers. We synthesized a series of wurtzite nanoplatelets (ZnSe, ZnS, ZnTe, and CdSe) with an atomically uniform thickness of eight monolayers. As a representative ex le, the growth mechanism of 1.39 nm thick (eight monolayers) wurtzite ZnSe nanoplatelets was studied to substantiate the proposed growth kinetics. The results show that the growth of the seventh and eighth layers along the [112̅0] direction of 0.99 nm (six monolayers) ZnSe magic-size nanoclusters is accessible, whereas the growth of the ninth layer is unlikely to occur because the formation energy is large. This work not only gives insights into the synthesis of atomically uniform thick wurtzite semiconductor nanoplatelets but also opens up new avenues to their applications in light-emitting diodes, catalysis, detectors, and lasers.
Publisher: Elsevier BV
Date: 04-2017
Publisher: International Union of Crystallography (IUCr)
Date: 24-08-2017
DOI: 10.1107/S160057671701130X
Abstract: X-ray powder diffraction patterns of cylindrical capillary specimens have substantially different peak positions, shapes and intensities relative to patterns from flat specimens. These aberrations vary in a complex manner with diffraction angle and instrument geometry. This paper describes a fast numerical procedure that accurately describes the capillary aberration in the equatorial plane for convergent focusing, ergent and parallel beam instrument geometries. Axial ergence effects are ignored and only a cross section of the capillary, a disc, is considered it is assumed that axial ergence effects can be described using an additional correction that is independent of the disc correction. Significantly, the present implementation uses the TOPAS-Academic aberration approximation technique of averaging nearby aberrations in 2θ space to approximate in-between aberrations, which results in no more than ∼30 disc aberrations calculated over the entire 2θ range, even when the diffraction pattern comprises thousands of peaks. Finally, the disc aberration is convoluted with the emission profile and other instrument and specimen aberrations in a Rietveld refinement sense, allowing for refinement on the specimen's absorption coefficient and capillary diameter, as well as the instrument focal length. Large differences between refined and expected values give insight into instrument alignment.
Publisher: MDPI AG
Date: 16-11-2021
DOI: 10.3390/JCM10225332
Abstract: In the Netherlands, the 2019 coronavirus (COVID-19) pandemic had a significant impact on daily life, with two extensive lockdowns enforced to combat the spread of the SARS-CoV-2 virus. These measures included the closure of bars and restaurants, and the transition from face-to-face to online education. A survey was conducted among Dutch pharmacy students and PhD-candidates to investigate the impact of COVID-19 lockdown on alcohol consumption, hangovers, and academic functioning. The analysis revealed a significant reduction in both quantity and frequency of alcohol consumption during the COVID-19 lockdown periods. This was accompanied with a significant reduction in hangover frequency and lower hangover severity during COVID-19 lockdown periods. The distribution of scores on academic performance showed great variability between respondents: while some participants reported impairment, others reported improved performance during the COVID-19 pandemic, or no change. Women reported that significantly more time investment was associated with maintaining these performance levels. Consistent among participants was the notion of reduced interactions with teachers and other students. Participants who reported more hangovers and most severe hangovers before COVID-19 benefited from the lockdown periods in terms of improved academic performance. Positive correlations were found between study grades/output and both the frequency and severity of hangovers experienced before COVID-19, suggesting that heavier drinkers, in particular, improved academic performance during the lockdown periods. In conclusion, COVID-19 lockdowns were associated with a significant reduction in both alcohol consumption and experiencing hangovers, which was, among heavier drinkers particularly, associated with significantly improved academic functioning.
Publisher: International Union of Crystallography (IUCr)
Date: 25-05-2022
DOI: 10.1107/S1600576722003478
Abstract: A description is given of the program pdCIFplotter . This program is used for visualizing powder diffraction data and models published in powder CIF format (pdCIF). In particular, support for the visualization of multi-pattern data sets, such as in situ diffraction experiments, is provided by means of stack and surface plots. pdCIFplotter is written in Python 3 and can run wherever a compatible runtime is available. TOPAS macros for the production of pdCIF files are also presented.
Publisher: American Chemical Society (ACS)
Date: 05-02-2020
Publisher: MDPI AG
Date: 17-11-2021
DOI: 10.3390/DATA6110120
Abstract: Mixed results have been published on the impact of the 2019 coronavirus (COVID-19) pandemic and its associated lockdown periods on academic functioning, mood, and health correlates such as alcohol consumption. Whereas a number of students report an impaired academic performance and increased alcohol intake during lockdown periods, other students report no change or an improvement in academic functioning and a reduced alcohol consumption. This data descriptor article describes the dataset of a study investigating the impact of the COVID-19 pandemic on academic functioning. To investigate this, an online survey was conducted among Dutch pharmacy students, PhD candidates and postdoctoral researchers (postdocs) of Utrecht University, the Netherlands. Compared to before the COVID-19 pandemic, the survey assessed possible changes in self-reported academic functioning, mood and health correlates such as alcohol consumption, perceived immune functioning and sleep quality. Retrospective assessments were made for four periods, including (1) the year 2019 (the period before COVID-19), (2) the first lockdown period (15 March–11 May 2020), (3) summer 2020 (no lockdown) and (4) the second lockdown (November 2020–April 2021). This article describes the content of the survey and corresponding dataset. The survey had a response rate of 24.3% and was completed by 345 participants.
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7RA05275H
Abstract: A novel porous Mg scaffold was synthesised and melt-infiltrated with LiBH 4 to simultaneously act as both a confining framework and a destabilising agent for H 2 release from LiBH 4 .
Publisher: The Electrochemical Society
Date: 2017
DOI: 10.1149/2.0421706JES
Publisher: Elsevier BV
Date: 04-2009
Publisher: International Union of Crystallography (IUCr)
Date: 13-12-2012
DOI: 10.1107/S0021889811044104
Abstract: An in situ energy-dispersive X-ray diffraction experiment was undertaken on operational titanium electrowinning cells to observe the formation of rutile (TiO 2 ) passivation layers on Magnéli-phase (Ti n O 2 n −1 n = 4–6) anodes and thus determine the relationship between passivation layer formation and electrolysis time. Quantitative phase analysis of the energy-dispersive data was undertaken using a crystal-structure-based Rietveld refinement. Layer formation was successfully observed and it was found that the rate of increase in layer thickness decreased with time, rather than remaining constant as observed in previous studies. The limiting step in rutile formation is thought to be the rate of solid-state diffusion of oxygen within the anode structure.
Publisher: American Chemical Society (ACS)
Date: 04-2020
Publisher: Elsevier BV
Date: 07-2009
Publisher: American Chemical Society (ACS)
Date: 30-04-2020
Publisher: International Union of Crystallography (IUCr)
Date: 26-10-2020
DOI: 10.1107/S1600576720013126
Abstract: A simple modification to an existing powder diffraction specimen holder is given to allow for the presentation of filter papers for analysis. A mild steel annulus holds the filter paper in place using magnets added to the rear of the specimen holder.
Publisher: Elsevier BV
Date: 08-2018
Publisher: Wiley
Date: 25-09-2009
Publisher: Cambridge University Press (CUP)
Date: 09-2010
DOI: 10.1154/1.3479121
Abstract: A computer program is presented that allows for the merging of diffraction patterns collected at multiple positions on the Powder Diffraction beamline of the Australian Synchrotron. It is also generally applicable to detector systems based on other modular detectors. The program allows for the interpolation of data to a constant 2θ step size and to normalise intensities to beam current and/or monitor count rate.
Publisher: Informa UK Limited
Date: 28-07-2019
Publisher: International Union of Crystallography (IUCr)
Date: 20-12-2012
DOI: 10.1107/S0909049511053878
Abstract: An equation in the paper by Rowles [(2011), J. Synchrotron Rad. 18 , 938–941] is corrected.
Publisher: Elsevier BV
Date: 09-2021
Publisher: International Union of Crystallography (IUCr)
Date: 28-05-2021
DOI: 10.1107/S160057672100371X
Abstract: The quality of X-ray powder diffraction data and the number and type of refinable parameters have been examined with respect to their effect on quantitative phase analysis (QPA) by the Rietveld method using data collected from two s les from the QPA round robin [Madsen, Scarlett, Cranswick & Lwin (2001). J. Appl. Cryst. 34 , 409–426]. From the analyses of these best-case-scenario specimens, a series of recommendations for minimum standards of data collection and analysis are proposed. It is hoped that these will aid new QPA-by-Rietveld users in their analyses.
Publisher: International Union of Crystallography (IUCr)
Date: 28-06-2011
DOI: 10.1107/S0021889811021315
Abstract: An ex situ characterization study has been performed on rutile passivation layers on inert anodes used for molten salt electrochemical studies. Rutile layer thicknesses were estimated using a number of ex situ methods, including laboratory and synchrotron X-ray diffraction and optical microscopy. The only phases in the anode detected by diffraction were the Magnéli phases (Ti n O 2 n −1 , n = 5–6) of the unreacted anode and rutile (TiO 2 ), which forms on electrolysis. These measurements validate a previously developed in situ energy-dispersive X-ray diffraction analysis technique [Scarlett, Madsen, Evans, Coelho, McGregor, Rowles, Lanyon & Urban (2009). J. Appl. Cryst. 42 , 502–512].
Publisher: Springer Science and Business Media LLC
Date: 2018
Publisher: The Electrochemical Society
Date: 15-03-2012
Abstract: In this work, we have used synchrotron X-ray diffraction phase-mapping combined with electrochemistry to examine the operation of an inert anode in a Cambridge-FFC type laboratory cell. Inert anodes usually function via interaction of the anode with the electrolyte (CaCl2) and the anode product (O2). Upon immersion of an anode in the bath, there is dynamic formation of an insulating oxide film at the anode surface. Such films must be thin enough to allow electronic conduction, but thick enough to protect the surface from further reaction. Utilising an in-situ energy dispersive X-ray diffraction technique on a custom-built furnace for synchrotron measurements incorporating the FFC-type cell, the group is able to monitor the evolution of such films on the anode and elucidate the eventual failure mechanism of this anode.
Publisher: IOP Publishing
Date: 09-06-2021
Publisher: Elsevier BV
Date: 05-2021
Publisher: Elsevier BV
Date: 08-2009
Publisher: International Union of Crystallography (IUCr)
Date: 02-2017
DOI: 10.1107/S1600576717000085
Abstract: The construction of peak intensity, profile and displacement aberration functions based on the geometry of a powder diffraction measurement allows for physically realistic corrections to be applied in Rietveld modelling through a fundamental parameters approach. Parallel-beam corrections for asymmetric reflection and Debye–Scherrer geometry are summarized, and corrections for thin-plate transmission are derived and validated. Geometrically correct implementations of preferred orientation models are also summarized.
Publisher: Elsevier BV
Date: 04-2020
Publisher: International Union of Crystallography (IUCr)
Date: 15-11-2012
DOI: 10.1107/S0909049511039124
Abstract: This paper describes the design, construction and implementation of a relatively large controlled-atmosphere cell and furnace arrangement. The purpose of this equipment is to facilitate the in situ characterization of materials used in molten salt electrowinning cells, using high-energy X-ray scattering techniques such as synchrotron-based energy-dispersive X-ray diffraction. The applicability of this equipment is demonstrated by quantitative measurements of the phase composition of a model inert anode material, which were taken during an in situ study of an operational Fray–Farthing–Chen Cambridge electrowinning cell, featuring molten CaCl 2 as the electrolyte. The feasibility of adapting the cell design to investigate materials in other high-temperature environments is also discussed.
Publisher: International Union of Crystallography (IUCr)
Date: 14-09-2011
DOI: 10.1107/S0909049511033267
Abstract: Equations for the calculation of the dimensions of a gauge volume, also known as the active volume or diffraction lozenge, in an energy-dispersive diffraction experiment where the detector is collimated by two ideal slits have been developed. Equations are given for equatorially ergent and parallel incident X-ray beams, assuming negligible axial ergence.
Publisher: Cambridge University Press (CUP)
Date: 26-09-2017
DOI: 10.1017/S0885715617000768
Abstract: Elemental, chemical, and structural analysis of polycrystalline materials at the micron scale is frequently carried out using microfocused synchrotron X-ray beams, sometimes on multiple instruments. The Maia pixelated energy-dispersive X-ray area detector enables the simultaneous collection of X-ray fluorescence (XRF) and diffraction because of the relatively large solid angle and number of pixels when compared with other systems. The large solid angle also permits extraction of surface topography because of changes in self-absorption. This work demonstrates the capability of the Maia detector for simultaneous measurement of XRF and diffraction for mapping the short- and long-range order across the grain structure in a Ni polycrystalline foil.
Publisher: Elsevier BV
Date: 08-2015
DOI: 10.1016/J.EJPB.2015.04.035
Abstract: The amino acid L-leucine has been demonstrated to act as a lubricant and improve the dispersibility of otherwise cohesive fine particles. It was hypothesized that optimum surface L-leucine concentration is necessary to achieve optimal surface and bulk powder properties. Polyvinylpyrrolidone was spray dried with different concentration of L-leucine and the change in surface composition of the formulations was determined using X-ray photoelectron spectroscopy (XPS) and time of flight-secondary ion mass spectrometry (ToF-SIMS). The formulations were also subjected to powder X-ray diffraction analysis in order to understand the relationship between surface concentration and solid-state properties of L-leucine. In addition, the morphology, surface energy and bulk cohesion of spray dried formulations were also assessed to understand the relation between surface L-leucine concentration and surface and bulk properties. The surface concentration of L-leucine increased with higher feed concentrations and plateaued at about 10% L-leucine. Higher surface L-leucine concentration also resulted in the formation of larger L-leucine crystals and not much change in crystal size was noted above 10% L-leucine. A change in surface morphology of particles from spherical to increasingly corrugated was also observed with increasing surface l-leucine concentration. Specific collapsed/folded over particles were only seen in formulations with 10% or higher l-leucine feed concentration suggesting a change in particle surface formation process. In addition, bulk cohesion also reduced and approached a minimum with 10% L-leucine concentration. Thus, the surface concentration of L-leucine governs particle formation and optimum surface L-leucine concentration results in optimum surface and bulk powder properties.
Publisher: Springer Science and Business Media LLC
Date: 12-2007
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8TA00822A
Abstract: The thermodynamic properties of Na 2 Mg 2 NiH 6 have been investigated to determine feasibility as a thermal energy storage material.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9DT02953B
Abstract: This contribution details the synthesis of a new Rh( i )-aryl complex and the first ex le in which such a complex is employed as an initiator in the controlled polymerisation of phenylacetylene.
Publisher: International Union of Crystallography (IUCr)
Date: 02-05-2009
DOI: 10.1107/S0021889809008681
Abstract: A tomographic study of electrochemical cells to observe scales formed on inert anodes has been conducted using energy-dispersive synchrotron X-ray diffraction. This study is preparatory to an investigation that will observe this formation in situ during the cells' operation. The purpose of the current work was to determine whether this technique would be appropriate for such a study in terms of its sensitivity and whether the results could be quantified satisfactorily. A method has been developed for the quantitative phase analysis of energy-dispersive data using crystal-structure-based Rietveld refinement. This has been tested with standard materials and found to be comparable in accuracy to results obtained from traditional angular-dispersive diffraction. The lower limits of detection of the method have not been established quantitatively but qualitative differences can be seen between cells that have been cycled at different times. These differences indicate a linear relationship between scale formation and electrolysis time.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9DT00457B
Abstract: Altering the decomposition pathway of potassium alanate, KAlH 4 , with aluminium sulfide, Al 2 S 3 , presents a new opportunity to release all of the hydrogen, increase the volumetric hydrogen capacity and avoid complications associated with the formation of KH and molten K.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6TA03623F
Abstract: The solid-state solutions of NaH x F 1−x ( x = 1, 0.95, 0.85, 0.5) have been investigated to determine their potential for thermal energy applications.
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7FD00092H
Abstract: Sodium thiosulphate (Na 2 S 2 O 3 ) films were synthesized on carbon steel substrates through solution deposition, and a film formation growth mechanism is delineated in detail herein. Dislocation-driven film formation took place at the lower concentration of Na 2 S 2 O 3 (0.1 M) studied, where screw dislocation loops were identified. Interestingly, we observed the co-existence of screw dislocation spiral loops and hierarchically-ordered molecular assembly in the film, and showed the importance of hierarchical morphology in the origin of screw dislocation. The screw dislocation loops were, however, distorted at the higher studied concentration of Na 2 S 2 O 3 (0.5 M), and no hierarchical structures were formed. The mechanisms of film formation are discussed in detail and provide new insights into our understanding regarding morphology of the hierarchical molecular assembly, screw dislocation loop formation, and the role of chemical elements for their development. The main crystalline and amorphous phases in the surface films were identified as pyrite/mackinawite and magnetite. As sodium thiosulphate is widely used for energy, corrosion inhibition, nanoparticle synthesis and catalysis applications, the knowledge generated in this study is applicable to the fields of corrosion, materials science, materials chemistry and metallurgy.
Publisher: International Union of Crystallography (IUCr)
Date: 27-11-2011
DOI: 10.1107/S0021889810047461
Abstract: Recent in situ experimentation at the Australian Synchrotron resulted in the nucleation and crystallization of material on the walls of the capillary reaction vessels. This lining of the capillary walls, without filling the bulk of the capillary volume, produced an artefact in the diffraction data due to s le displacement across the capillary. In effect, the experiment was examining simultaneously two s les displaced by equal and opposite amounts from the diffractometer centre. This was exaggerated by the fact that large-diameter (1 mm) capillaries had been used in order to increase the total s le volume and hence maximize the amount of material formed and examined. The effect of this displacement was to shift the diffraction peaks simultaneously to both lower and higher angles than their `ideal' positions, causing peak splitting in many instances. A model has been developed which considers the s le as being effectively two flat plate s les, thus allowing for correction through the use of s le displacement. An additional problem resulted from the oriented growth of the material on the capillary walls, producing preferred orientation in the observed data. The correction model can also be extended to model such anisotropic peak splitting caused by this preferential orientation of the crystallites on the capillary wall.
Publisher: Wiley
Date: 09-02-2018
Abstract: Single‐atom catalysts (SACs) are the smallest entities for catalytic reactions with projected high atomic efficiency, superior activity, and selectivity however, practical applications of SACs suffer from a very low metal loading of 1–2 wt%. Here, a class of SACs based on atomically dispersed transition metals on nitrogen‐doped carbon nanotubes (MSA‐N‐CNTs, where M = Ni, Co, NiCo, CoFe, and NiPt) is synthesized with an extraordinarily high metal loading, e.g., 20 wt% in the case of NiSA‐N‐CNTs, using a new multistep pyrolysis process. Among these materials, NiSA‐N‐CNTs show an excellent selectivity and activity for the electrochemical reduction of CO 2 to CO, achieving a turnover frequency (TOF) of 11.7 s −1 at −0.55 V (vs reversible hydrogen electrode (RHE)), two orders of magnitude higher than Ni nanoparticles supported on CNTs.
Publisher: Elsevier BV
Date: 02-2018
Publisher: Cambridge University Press (CUP)
Date: 22-08-2017
DOI: 10.1017/S0885715617000872
Abstract: The crystal structure and thermal expansion of the perovskite samarium cobalt oxide (SmCoO 3 ) have been determined over the temperature range 295–1245 K by Rietveld analysis of X-ray powder diffraction data. Polycrystalline s les were prepared by a sol–gel synthesis route followed by high-temperature calcination in air. SmCoO 3 is orthorhombic ( Pnma ) at all temperatures and is isostructural with GdFeO 3 . The structure was refined as a distortion mode of a parent $ Pm{\\bar 3}m $ structure. The thermal expansion was found to be non-linear and anisotropic, with maximum average linear thermal expansion coefficients of 34.0(3) × 10 −6 , 24.05(17) × 10 −6 , and 24.10(18) × 10 −6 K −1 along the a- , b- , and c -axes, respectively, between 814 and 875 K.
Publisher: Elsevier BV
Date: 06-2020
Publisher: MDPI AG
Date: 18-11-2021
Abstract: The COVID-19 pandemic lockdowns were accompanied by an abrupt transition from face-to-face education to online education. The aim of this study was to evaluate the impact of the COVID-19 pandemic on academic functioning and mood in Dutch pharmacy students and PhD candidates. A total of n = 341 participants completed an online survey including questions on mood and academic functioning, assessed retrospectively for before and during the COVID-19 pandemic. Overall, during COVID-19 lockdown, significantly more time was spent on academic activities, and study grades/output significantly improved. However, the overall effects were of small magnitude, and there was great variability among students, reporting either improved, unchanged or poorer academic functioning. Compared to before COVID-19, the lockdown periods were associated with significantly increased levels of stress, anxiety, depression, fatigue, and loneliness, and a significant reduction in optimism and happiness. Significant negative correlations were found between ‘performance quality’ and stress, ‘performance quality’ and fatigue, ‘study grades/output’ and stress, and between ‘study grades/output’ and fatigue. Correlations of mood and items related to academic interactions were not statistically significant. Differential effects were seen when the data was analyzed according to sex, living situation, and ethnicity, revealing that women, students living alone, and those with a migration background reported that COVID-19 lockdowns had greater negative mood effects and a more negative impact on academic functioning. Poorer sleep quality and reduced quality of life were significantly associated with reduced mood, as well as reduced academic performance quality and role satisfaction. Regression analysis revealed that being young and not having a non-Western migration background were predictors of improved performance quality. However, only being young was a significant predictor of improved study grades/output during the COVID-19 pandemic. Increased levels of stress and fatigue were significant predictors of both reduced performance quality and poorer study grades/output during the COVID-19 pandemic. In conclusion, for the s le as a whole, the transition to online education during the COVID-19 lockdown was judged as having significant positive effects on academic performance. The lockdown periods were associated with significantly reduced mood and reduced social interactions. It should be taken into account that about one third of students reported academic functioning to be poorer during the COVID-19 pandemic. This represents a substantial group of students who require more attention and guidance to make a successful transition to online education and cope with lockdown-associated stress and fatigue.
Publisher: International Union of Crystallography (IUCr)
Date: 26-03-2010
DOI: 10.1107/S0021889810007673
Abstract: A simple, physically based model that allows the whole-pattern profile fitting of diffraction data collected in parallel-beam flat-plate asymmetric reflection geometry is presented. In this arrangement, there is a fixed angle between the incident beam and the s le, resulting in a fixed-length beam footprint. The use of a wide-angle detector for the simultaneous detection of the data precludes the use of any diffracted beam optics. Therefore, the observed peak widths are a function of the length of the beam footprint on the s le. The model uses up to three refinable parameters, depending on the intensity profile of the beam, to calculate the effect of diffraction angle on the width of all diffracted peaks. The use of this model reduces the total number of parameters required to fit the observed peak widths and shapes, hence leading to increased stability in the profile analysis. Implementations of the model are provided for both fundamental parameters and empirical approaches.
Publisher: Royal Society of Chemistry (RSC)
Date: 20-03-2003
DOI: 10.1039/B212629J
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7CP07433F
Abstract: Fluorine substitution for hydrogen in MgH 2 increases overall thermodynamic stability producing viable materials for thermal energy storage applications.
Start Date: 2017
End Date: 2017
Funder: Australian Research Council
View Funded ActivityStart Date: 04-2017
End Date: 12-2018
Amount: $700,000.00
Funder: Australian Research Council
View Funded Activity