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	Author	Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G.
	Title	Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	025004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000356816200008	Publication Date	2015-01-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:123534			Serial	704
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	Author	van Dyck, D.; Lobato, I.; Chen, F.-R.; Kisielowski, C.
	Title	Do you believe that atoms stay in place when you observe them in HREM?			Type	A1 Journal article
	Year	2015	Publication	Micron	Abbreviated Journal	Micron
	Volume	68	Issue	68	Pages	158-163
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	Recent advancements in aberration-corrected electron microscopy allow for an evaluation of unexpectedly large atom displacements beyond a resolution limit of similar to 0.5 angstrom, which are found to be dose-rate dependent in high resolution images. In this paper we outline a consistent description of the electron scattering process, which explains these unexpected phenomena. Our approach links thermal diffuse scattering to electron beam-induced object excitation and relaxation processes, which strongly contribute to the image formation process. The effect can provide an explanation for the well-known contrast mismatch (“Stobbs factor”) between image calculations and experiments. (C) 2014 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000348016500023	Publication Date	2014-09-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0968-4328;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.98	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.98; 2015 IF: 1.988
	Call Number	c:irua:123802			Serial	745
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	Author	Batuk, D.; Batuk, M.; Abakumov, A.M.; Hadermann, J.
	Title	Synergy between transmission electron microscopy and powder diffraction : application to modulated structures			Type	A1 Journal article
	Year	2015	Publication	Acta crystallographica: section B: structural science	Abbreviated Journal	Acta Crystallogr B
	Volume	71	Issue	71	Pages	127-143
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The crystal structure solution of modulated compounds is often very challenging, even using the well established methodology of single-crystal X-ray crystallography. This task becomes even more difficult for materials that cannot be prepared in a single-crystal form, so that only polycrystalline powders are available. This paper illustrates that the combined application of transmission electron microscopy (TEM) and powder diffraction is a possible solution to the problem. Using examples of anion-deficient perovskites modulated by periodic crystallographic shear planes, it is demonstrated what kind of local structural information can be obtained using various TEM techniques and how this information can be implemented in the crystal structure refinement against the powder diffraction data. The following TEM methods are discussed: electron diffraction (selected area electron diffraction, precession electron diffraction), imaging (conventional high-resolution TEM imaging, high-angle annular dark-field and annular bright-field scanning transmission electron microscopy) and state-of-the-art spectroscopic techniques (atomic resolution mapping using energy-dispersive X-ray analysis and electron energy loss spectroscopy).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	000352166500002	Publication Date	2015-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-5206;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.032	Times cited	11	Open Access
	Notes	Fwo G039211n			Approved	Most recent IF: 2.032; 2015 IF: NA
	Call Number	c:irua:124411			Serial	3408
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	Author	Batuk, M.; Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Sheptyakov, D.V.; Frontzek, M.; Hadermann, J.; Abakumov, A.M.
	Title	Layered oxychlorides [PbBiO₂]A_n+1B_nO_3n-1Cl₂(A = Pb/Bi, B = Fe/Ti) : intergrowth of the hematophanite and sillen phases			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	2946-2956
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	New layered structures corresponding to the general formula [PbBiO2]A(n+1)B(n)O(3n-1)Cl(2) Were prepared. Pb5BiFe3O10Cl2 (n = 3) and Pb5Bi2Fe4O13Cl2 (n = 4) are built as a stacking of truncated A(n+1)B(n)O(3n-1) perovskite blocks and alpha-PbO-type [A(2)O(2)](2+) (A = Pb, Bi) blocks combined with chlorine sheets. The alternation of these structural blocks can be represented as an intergrowth between the hematophanite and Sullen-type structural blocks. The crystal and-Magnetic structures of Pb5BiFe3O10Cl2 and Pb5Bi2Fe4O13Cl2 were investigated in the temperature range of 1.5-700 K using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy. Both compounds crystallize in the I4/mmm space group with the unit cell parameters a approximate to a(p) approximate to 3.92 angstrom (a unit-cell parameter of the perovskite-structure), c approximate to 43.0 angstrom for the n = 3 member and c approximate to 53.5 angstrom for the n = 4 member. Despite the large separation between the slabs containing the Fe3+ ions (nearly 14 angstrom), long-range antiferromagnetic order sets in below similar to 600 K with the G-type arrangement of the Fe magnetic moments aligned along the c-axis. The possibility of mixing d(0) and d(n) cations at the B sublattice of these structures was also demonstrated by preparing the Ti-substituted n = 4 member Pb6BiFe3TiO13Cl2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353865800028	Publication Date	2015-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:126060			Serial	1807
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	Author	van Oeffelen, L.; Van Roy, W.; Idrissi, H.; Charlier, D.; Lagae, L.; Borghs, G.
	Title	Ion current rectification, limiting and overlimiting conductances in nanopores			Type	A1 Journal article
	Year	2015	Publication	PLoS ONE	Abbreviated Journal	Plos One
	Volume	10	Issue	10	Pages	e0124171
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Previous reports on Poisson-Nernst-Planck (PNP) simulations of solid-state nanopores have focused on steady state behaviour under simplified boundary conditions. These are Neumann boundary conditions for the voltage at the pore walls, and in some cases also Donnan equilibrium boundary conditions for concentrations and voltages at both entrances of the nanopore. In this paper, we report time-dependent and steady state PNP simulations under less restrictive boundary conditions, including Neumann boundary conditions applied throughout the membrane relatively far away from the nanopore. We simulated ion currents through cylindrical and conical nanopores with several surface charge configurations, studying the spatial and temporal dependence of the currents contributed by each ion species. This revealed that, due to slow co-diffusion of oppositely charged ions, steady state is generally not reached in simulations or in practice. Furthermore, it is shown that ion concentration polarization is responsible for the observed limiting conductances and ion current rectification in nanopores with asymmetric surface charges or shapes. Hence, after more than a decade of collective research attempting to understand the nature of ion current rectification in solid-state nanopores, a relatively intuitive model is retrieved. Moreover, we measured and simulated current-voltage characteristics of rectifying silicon nitride nanopores presenting overlimiting conductances. The similarity between measurement and simulation shows that overlimiting conductances can result from the increased conductance of the electric double-layer at the membrane surface at the depletion side due to voltage-induced polarization charges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000354916100012	Publication Date	2015-05-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-6203;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.806	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 2.806; 2015 IF: 3.234
	Call Number	c:irua:126366			Serial	1744
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	Author	Lin, F.; Meng; Kukueva, E.; Altantzis, T.; Mertens, M.; Bals, S.; Cool, P.; Van Doorslaer, S.
	Title	Direct-synthesis method towards copper-containing periodic mesoporous organosilicas : detailed investigation of the copper distribution in the material			Type	A1 Journal article
	Year	2015	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal	Dalton T
	Volume	44	Issue	44	Pages	9970-9979
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Three-dimensional cubic Fm (3) over barm mesoporous copper-containing ethane-bridged PMO materials have been prepared through a direct-synthesis method at room temperature in the presence of cetyltrimethylammonium bromide as surfactant. The obtained materials have been unambiguously characterized in detail by several sophisticated techniques, including XRD, UV-Vis-Dr, TEM, elemental mapping, continuous- wave and pulsed EPR spectroscopy. The results show that at lower copper loading, the Cu2+ species are well dispersed in the Cu-PMO materials, and mainly exist as mononuclear Cu2+ species. At higher copper loading amount, Cu2+ clusters are observed in the materials, but the distribution of the Cu2+ species is still much better in the Cu-PMO materials prepared through the direct-synthesis method than in a Cu-containing PMO material prepared through an impregnation method. Moreover, the evolution of the copper incorporation during the PMO synthesis has been followed by EPR. The results show that the immobilization of the Cu2+ ion/complex and the formation of the PMO materials are taking place simultaneously. The copper ions are found to be situated on the inner surface of the mesopores of the materials and are accessible, which will be beneficial for the catalytic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000355000700028	Publication Date	2015-04-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1477-9226;1477-9234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.029	Times cited	11	Open Access	OpenAccess
	Notes	Goa-Bof; 335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 4.029; 2015 IF: 4.197
	Call Number	c:irua:126422			Serial	725
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	Author	Zhao, S.-X.; Zhang, Y.-R.; Gao, F.; Wang, Y.-N.; Bogaerts, A.
	Title	Bulk plasma fragmentation in a C₄F₈ inductively coupled plasma : a hybrid modelling study			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	243303
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A hybrid model is used to investigate the fragmentation of C4F8 inductive discharges. Indeed, the resulting reactive species are crucial for the optimization of the Si-based etching process, since they determine the mechanisms of fluorination, polymerization, and sputtering. In this paper, we present the dissociation degree, the density ratio of F vs. CxFy (i.e., fluorocarbon (fc) neutrals), the neutral vs. positive ion density ratio, details on the neutral and ion components, and fractions of various fc neutrals (or ions) in the total fc neutral (or ion) density in a C4F8 inductively coupled plasma source, as well as the effect of pressure and power on these results. To analyze the fragmentation behavior, the electron density and temperature and electron energy probability function (EEPF) are investigated. Moreover, the main electron-impact generation sources for all considered neutrals and ions are determined from the complicated C4F8 reaction set used in the model. The C4F8 plasma fragmentation is explained, taking into account many factors, such as the EEPF characteristics, the dominance of primary and secondary processes, and the thresholds of dissociation and ionization. The simulation results are compared with experiments from literature, and reasonable agreement is obtained. Some discrepancies are observed, which can probably be attributed to the simplified polymer surface kinetics assumed in the model.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000357613900009	Publication Date	2015-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:126477			Serial	261
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	Author	Chen, J.J.; Wang, Q.; Meng, J.; Ke, X.; Van Tendeloo, G.; Bie, Y.Q.; Liu, J.; Liu, K.; Liao, Z.M.; Sun, D.; Yu, D.;
	Title	Photovoltaic effect and evidence of carrier multiplication in graphene vertical homojunctions with asymmetrical metal contacts			Type	A1 Journal article
	Year	2015	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	9	Issue	9	Pages	8851-8858
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Graphene exhibits exciting potentials for high-speed wideband photodetection and high quantum efficiency solar energy harvest because of its broad spectral absorption, fast photoelectric response, and potential carrier multiplication. Although photocurrent can be generated near a metalgraphene interface in lateral devices, the photoactive area is usually limited to a tiny one-dimensional line-like interface region. Here, we report photoelectric devices based on vertical graphene two-dimensional homojunction, which is fabricated via vertically stacking four graphene monolayers with asymmetric metal contacts. The devices show excellent photovoltaic output with excitation wavelength ranging from visible light to mid-infrared. The wavelength dependence of the internal quantum efficiency gives direct evidence of the carrier multiplication effect in graphene. The simple fabrication process, easy scale-up, large photoresponsive active area, and broadband response of the vertical graphene device are very promising for practical applications in optoelectronics and photovoltaics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000361935800023	Publication Date	2015-08-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	11	Open Access
	Notes	246791 Countatoms			Approved	Most recent IF: 13.942; 2015 IF: 12.881
	Call Number	c:irua:127689			Serial	2615
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	Author	Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C.
	Title	Multi-level molecular modelling for plasma medicine			Type	A1 Journal article
	Year	2016	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	49	Issue	49	Pages	054002
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000368944100003	Publication Date	2015-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	11	Open Access
	Notes	This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 2.588
	Call Number	c:irua:131571			Serial	3985
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	Author	Meledina, M.; Turner, S.; Filippousi, M.; Leus, K.; Lobato, I.; Ramachandran, R.K.; Dendooven, J.; Detavernier, C.; Van Der Voort, P.; Van Tendeloo, G.
	Title	Direct Imaging of ALD Deposited Pt Nanoclusters inside the Giant Pores of MIL-101			Type	A1 Journal article
	Year	2016	Publication	Particle and particle systems characterization	Abbreviated Journal	Part Part Syst Char
	Volume	33	Issue	33	Pages	382-387
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	MIL-101 giant-pore metal-organic framework (MOF) materials have been loaded with Pt nanoparticles using atomic layer deposition. The final structure has been investigated by aberration-corrected annular dark-field scanning transmission electron microscopy under strictly controlled low dose conditions. By combining the acquired experimental data with image simulations, the position of the small clusters within the individual pores of a metal-organic framework has been determined. The embedding of the Pt nanoparticles is confirmed by electron tomography, which shows a distinct ordering of the highly uniform Pt nanoparticles. The results show that atomic layer deposition is particularly well-suited for the deposition of individual nanoparticles inside MOF framework pores and that, upon proper regulation of the incident electron dose, annular dark-field scanning transmission electron microscopy is a powerful tool for the characterization of this type of materials at a local scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379970000006	Publication Date	2016-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0934-0866	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.474	Times cited	11	Open Access
	Notes	S.T. and J.D. gratefully acknowledge the FWO Vlaanderen for a postdoctoral scholarship. The Titan microscope used for this investigation was partially funded by the Hercules foundation of the Flemish government. This work was supported by the Belgian IAP-PAI network. K.L. acknowledges the financial support from the Ghent University BOF postdoctoral Grant 01P06813T and UGent GOA Grant 01G00710. C.D. thanks the FWO Vlaanderen, BOF-UGent (GOA 01G01513), and the Hercules Foundation (AUGE/09/014) for financial support.			Approved	Most recent IF: 4.474
	Call Number	c:irua:131913			Serial	4028
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	Author	Degutis, G.; Pobedinskas, P.; Turner, S.; Lu, Y.-G.; Al Riyami, S.; Ruttens, B.; Yoshitake, T.; D'Haen, J.; Haenen, K.; Verbeeck, J.; Hardy, A.; Van Bael, M.K.
	Title	CVD diamond growth from nanodiamond seeds buried under a thin chromium layer			Type	A1 Journal article
	Year	2016	Publication	Diamond and related materials	Abbreviated Journal	Diam Relat Mater
	Volume	64	Issue	64	Pages	163-168
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	This work presents a morphological and structural analysis of CVD diamond growth on silicon from nanodiamond seeds covered by a 50 nm thick chromium layer. The role of carbon diffusion as well as chromium and carbon silicide formation is analyzed. The local diamond environment is investigated by scanning transmission electron microscopy in combination with electron energy-loss spectroscopy. The evolution of the diamond phase composition (sp3/sp2) is evaluated by micro-Raman spectroscopy. Raman and X-ray diffraction analysis are used to identify the interfacial phases formed during CVD growth. Based upon the observed morphological and structural evolution, a diamond growth model from nanodiamond seeds buried beneath a thin Cr layer is proposed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000374608100020	Publication Date	2016-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	11	Open Access
	Notes	The authors acknowledge financial support provided by Research Program FWO G.056.810 and G0044.13N. A.H. and M.K.V.B are grateful to Hercules Foundation Flanders for financial support. P.P. and S.T. are Postdoctoral Fellows of the Research Foundation – Flanders (FWO). The Titan microscope used for this work was partially funded by the Hercules Foundation.			Approved	Most recent IF: 2.561
	Call Number	c:irua:133624UA @ admin @ c:irua:133624			Serial	4091
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	Author	Nikolaev, A.V.; Lamoen, D.; Partoens, B.
	Title	Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions			Type	A1 Journal article
	Year	2016	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	145	Issue	145	Pages	014101
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379584700003	Publication Date	2016-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes	A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov.			Approved	Most recent IF: 2.965
	Call Number	c:irua:134290			Serial	4099
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	Author	Krause, F.F.; Ahl, J.P.; Tytko, D.; Choi, P.P.; Egoavil, R.; Schowalter, M.; Mehrtens, T.; Müller-Caspary, K.; Verbeeck, J.; Raabe, D.; Hertkorn, J.; Engl, K.; Rosenauer, A.
	Title	Homogeneity and composition of AlInGaN : a multiprobe nanostructure study			Type	A1 Journal article
	Year	2015	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	156	Issue	156	Pages	29-36
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The electronic properties of quaternary AlInGaN devices significantly depend on the homogeneity of the alloy. The identification of compositional fluctuations or verification of random-alloy distribution is hence of grave importance. Here, a comprehensive multiprobe study of composition and compositional homogeneity is presented, investigating AlInGaN layers with indium concentrations ranging from 0 to 17 at% and aluminium concentrations between 0 and 39 at% employing high-angle annular dark field scanning electron microscopy (HAADF STEM), energy dispersive X-ray spectroscopy (EDX) and atom probe tomography (APT). EDX mappings reveal distributions of local concentrations which are in good agreement with random alloy atomic distributions. This was hence investigated with HAADF STEM by comparison with theoretical random alloy expectations using statistical tests. To validate the performance of these tests, HAADF STEM image simulations were carried out for the case of a random-alloy distribution of atoms and for the case of In-rich clusters with nanometer dimensions. The investigated samples, which were grown by metal-organic vapor phase epitaxy (MOVPE), were thereby found to be homogeneous on this nanometer scale. Analysis of reconstructions obtained from APT measurements yielded matching results. Though HAADF STEM only allows for the reduction of possible combinations of indium and aluminium concentrations to the proximity of isolines in the two-dimensional composition space. The observed ranges of composition are in good agreement with the EDX and APT results within the respective precisions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000361001800006	Publication Date	2015-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	11	Open Access
	Notes	312483 Esteem2; esteem2_ta			Approved	Most recent IF: 2.843; 2015 IF: 2.436
	Call Number	c:irua:126965 c:irua:126965UA @ admin @ c:irua:126965			Serial	1485
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	Author	Spadaro, M.C.; Luches, P.; Bertoni, G.; Grillo, V.; Turner, S.; Van Tendeloo, G.; Valeri, S.; D'Addato, S.
	Title	Influence of defect distribution on the reducibility of CeO2-x nanoparticles			Type	A1 Journal article
	Year	2016	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	27	Issue	27	Pages	425705
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Ceria nanoparticles (NPs) are fundamental in heterogeneous catalysis because of their ability to store or release oxygen depending on the ambient conditions. Their oxygen storage capacity is strictly related to the exposed planes, crystallinity, density and distribution of defects. In this work a study of ceria NPs produced with a ligand-free, physical synthesis method is presented. The NP films were grown by a magnetron sputtering based gas aggregation source and studied by high resolution- and scanning-transmission electron microscopy and x-ray photoelectron spectroscopy. In particular, the influence of the oxidation procedure on the NP reducibility has been investigated. The different reducibility has been correlated to the exposed planes, crystallinity and density and distribution of structural defects. The results obtained in this work represent a basis to obtain cerium oxide NP with desired oxygen transport properties.
	Address	Dipartimento FIM, Universita di Modena e Reggio Emilia, via G. Campi 213/a, I-41125 Modena, Italy. CNR-NANO, via G. Campi 213/a, I-41125 Modena, Italy
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000385483900004	Publication Date	2016-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	11	Open Access
	Notes	The authors gratefully acknowledge financial support by the Italian MIUR under grant FIRB RBAP115AYN (Oxides at the nanoscale: multifunctionality and applications). The activity is performed within the COST Action CM1104 'Reducible oxide chemistry, structure and functions'. The research leading to these results has received funding also from the European Union Seventh Framework Programme under Grant Agreement 312483—ESTEEM2 (Integrated Infrastructure Initiative–I3).; esteem2_ta			Approved	Most recent IF: 3.44
	Call Number	EMAT @ emat @ c:irua:135424			Serial	4130
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	Author	Samaeeaghmiyoni, V.; Idrissi, H.; Groten, J.; Schwaiger, R.; Schryvers, D.
	Title	Quantitative in-situ TEM nanotensile testing of single crystal Ni facilitated by a new sample preparation approach			Type	A1 Journal article
	Year	2017	Publication	Micron	Abbreviated Journal	Micron
	Volume	94	Issue	94	Pages	66-73
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Twin-jet electro-polishing and Focused Ion Beam (FIB) were combined to produce small size Nickel single crystal specimens for quantitative in-situ nanotensile experiments in the transmission electron microscope. The combination of these techniques allows producing samples with nearly defect-free zones in the centre in contrast to conventional FIB-prepared samples. Since TEM investigations can be performed on the electro-polished samples prior to in-situ TEM straining, specimens with desired crystallographic orientation and initial microstructure can be prepared. The present results reveal a dislocation nucleation controlled plasticity, in which small loops induced by FIB near the edges of the samples play a central role.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393247300008	Publication Date	2016-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0968-4328	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.98	Times cited	11	Open Access	OpenAccess
	Notes	This research has been performed with the financial support of the Belgian Science Policy (Belspo) under the framework of the interuniversity attraction poles program, IAP7/21. Financial support from the Flemish (FWO) and German Research Foundation (DFG) through the European M-ERA.NET project “FaSS” (Fatigue Simulation near Surfaces) under the grant numbers GA.014.13N and SCHW855/5-1, respectively, is gratefully acknowledged. V. Samaeeaghmiyoni also acknowledges the FWO research project G012012N “Understanding nanocrystalline mechanical behaviour from structural investigations”. H. Idrissi is currently mandated by the Belgian National Fund for Scientific Research (FSR-FNRS).			Approved	Most recent IF: 1.98
	Call Number	EMAT @ emat @ c:irua:139515			Serial	4341
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	Author	Claes, N.; Asapu, R.; Blommaerts, N.; Verbruggen, S.W.; Lenaerts, S.; Bals, S.
	Title	Characterization of silver-polymer core–shell nanoparticles using electron microscopy			Type	A1 Journal article
	Year	2018	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	10	Issue	10	Pages	9186-9191
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Silver-polymer core–shell nanoparticles show interesting optical properties, making them widely applicable in the field of plasmonics. The uniformity, thickness and homogeneity of the polymer shell will affect the properties of the system which makes a thorough structural characterization of these core–shell silver-polymer nanoparticles of great importance. However, visualizing the shell and the particle simultaneously is far from straightforward due to the sensitivity of the polymer shell towards the electron beam. In this study, we use different 2D and 3D electron microscopy techniques to investigate different structural aspects of the polymer coating.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000437007700028	Publication Date	2018-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	11	Open Access	OpenAccess
	Notes	N. C. and S. B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS) and from the FWO through project funding (G038116N). R. A. and S. L. acknowledge the Research Foundation Flanders (FWO) for financial support. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ECAS_Sara			Approved	Most recent IF: 7.367
	Call Number	EMAT @ emat @c:irua:151290UA @ admin @ c:irua:151290			Serial	4959
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	Author	Skorikov, A.; Heyvaert, W.; Albecht, W.; Pelt, D.M.; Bals, S.
	Title	Deep learning-based denoising for improved dose efficiency in EDX tomography of nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	13	Issue		Pages	12242-12249
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The combination of energy-dispersive X-ray spectroscopy (EDX) and electron tomography is a powerful approach to retrieve the 3D elemental distribution in nanomaterials, providing an unprecedented level of information for complex, multi-component systems, such as semiconductor devices, as well as catalytic and plasmonic nanoparticles. Unfortunately, the applicability of EDX tomography is severely limited because of extremely long acquisition times and high electron irradiation doses required to obtain 3D EDX reconstructions with an adequate signal-to-noise ratio. One possibility to address this limitation is intelligent denoising of experimental data using prior expectations about the objects of interest. Herein, this approach is followed using the deep learning methodology, which currently demonstrates state-of-the-art performance for an increasing number of data processing problems. Design choices for the denoising approach and training data are discussed with a focus on nanoparticle-like objects and extremely noisy signals typical for EDX experiments. Quantitative analysis of the proposed method demonstrates its significantly enhanced performance in comparison to classical denoising approaches. This allows for improving the tradeoff between the reconstruction quality, acquisition time and radiation dose for EDX tomography. The proposed method is therefore especially beneficial for the 3D EDX investigation of electron beam-sensitive materials and studies of nanoparticle transformations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000671395800001	Publication Date	2021-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	11	Open Access	OpenAccess
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 016.Veni.192.235 ; H2020 European Research Council, 815128 ; H2020 Marie Skłodowska-Curie Actions, 797153 ; H2020 Research Infrastructures, 731019; realnano; sygmaSB			Approved	Most recent IF: 7.367
	Call Number	EMAT @ emat @c:irua:179756			Serial	6799
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	Author	Walters, A.A.; Santacana-Font, G.; Li, J.; Routabi, N.; Qin, Y.; Claes, N.; Bals, S.; Tzu-Wen Wang, J.; Al-Jamal, K.T.
	Title	Nanoparticle-MediatedIn SituMolecular Reprogramming of Immune Checkpoint Interactions for Cancer Immunotherapy			Type	A1 Journal article
	Year	2021	Publication	Acs Nano	Abbreviated Journal	Acs Nano
	Volume	15	Issue	11	Pages	17549-17564
	Keywords	A1 Journal article; Pharmacology. Therapy; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Immune checkpoint blockade involves targeting immune regulatory molecules with antibodies. Preclinically, complex multiantibody regimes of both inhibitory and stimulatory targets are a promising candidate for the next generation of immunotherapy. However, in this setting, the antibody platform may be limited due to excessive toxicity caused by off target effects as a result of systemic administration. RNA can be used as an alternate to antibodies as it can both downregulate immunosuppressive checkpoints (siRNA) or induce expression of immunostimulatory checkpoints (mRNA). In this study, we demonstrate that the combination of both siRNA and mRNA in a single formulation can simultaneously knockdown and induce expression of immune checkpoint targets, thereby reprogramming the tumor microenvironment from immunosuppressive to immunostimulatory phenotype. To achieve this, RNA constructs were synthesized and formulated into stable nucleic acid lipid nanoparticles (SNALPs); the SNALPs produced were 140−150 nm in size with >80% loading efficiency. SNALPs could transfect macrophages and B16F10 cells in vitro resulting in 75% knockdown of inhibitory checkpoint (PDL1) expression and simultaneously express high levels of stimulatory checkpoint (OX40L) with minimal toxicity. Intratumoral treatment with the proposed formulation resulted in statistically reduced tumor growth, a greater density of CD4+ and CD8+ infiltrates in the tumor, and immune activation within tumor-draining lymph nodes. These data suggest that a single RNA-based formulation can successfully reprogram multiple immune checkpoint interactions on a cellular level. Such a candidate may be able to replace future immune checkpoint therapeutic regimes composed of both stimulatory- and inhibitory-receptor-targeting antibodies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000747115200039	Publication Date	2021-11-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	11	Open Access	OpenAccess
	Notes	A.A.W. is the grateful recipient of a Maplethorpe Fellowship. K.A.J. acknowledges funding from the British Council (Newton Fund, 337313), Wellcome Trust (WT103913), and the Cancer Research UK King’s Health Partners Centre at King’s College London. Financial support is acknowledged from the European Commission under the Horizon 2020 Programme, by means of Grant Agreement No. 731019 (EUSMI). Images were drawn on BioRender.com.			Approved	Most recent IF: 13.942
	Call Number	EMAT @ emat @c:irua:183950			Serial	6829
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	Author	Chen, B.; Gauquelin, N.; Strkalj, N.; Huang, S.; Halisdemir, U.; Nguyen, M.D.; Jannis, D.; Sarott, M.F.; Eltes, F.; Abel, S.; Spreitzer, M.; Fiebig, M.; Trassin, M.; Fompeyrine, J.; Verbeeck, J.; Huijben, M.; Rijnders, G.; Koster, G.
	Title	Signatures of enhanced out-of-plane polarization in asymmetric BaTiO3 superlattices integrated on silicon			Type	A1 Journal article
	Year	2022	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	13	Issue	1	Pages	265
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	In order to bring the diverse functionalities of transition metal oxides into modern electronics, it is imperative to integrate oxide films with controllable properties onto the silicon platform. Here, we present asymmetric LaMnO<sub>3</sub>/BaTiO<sub>3</sub>/SrTiO<sub>3</sub>superlattices fabricated on silicon with layer thickness control at the unit-cell level. By harnessing the coherent strain between the constituent layers, we overcome the biaxial thermal tension from silicon and stabilize<italic>c</italic>-axis oriented BaTiO<sub>3</sub>layers with substantially enhanced tetragonality, as revealed by atomically resolved scanning transmission electron microscopy. Optical second harmonic generation measurements signify a predominant out-of-plane polarized state with strongly enhanced net polarization in the tricolor superlattices, as compared to the BaTiO<sub>3</sub>single film and conventional BaTiO<sub>3</sub>/SrTiO<sub>3</sub>superlattice grown on silicon. Meanwhile, this coherent strain in turn suppresses the magnetism of LaMnO<sub>3</sub>as the thickness of BaTiO<sub>3</sub>increases. Our study raises the prospect of designing artificial oxide superlattices on silicon with tailored functionalities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000741852200073	Publication Date	2022-01-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	16.6	Times cited	11	Open Access	OpenAccess
	Notes	This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 823717—ESTEEM3. B.C. is sponsored by Shanghai Sailing Program 21YF1410700. J.V. and N.G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. D.J. acknowledges funding from FWO Project G093417N from the Flemish fund for scientific research. M.T., N.S., M.F.S. and M.F. acknowledge the financial support by the EU European Research Council (Advanced Grant 694955—INSEETO). M.T. acknowledges the Swiss National Science Foundation under Project No. 200021-188414. N.S. acknowledges support under the Swiss National Science Foundation under Project No. P2EZP2-199913. M.S. acknowledges funding from Slovenian Research Agency (Grants No. J2-2510, N2-0149 and P2-0091). B.C. acknowledges Prof. C.D.; Prof. F.Y.; Prof. B.T. and Dr. K.J. for valuable discussions.; esteem3reported; esteem3TA			Approved	Most recent IF: 16.6
	Call Number	EMAT @ emat @c:irua:185179			Serial	6902
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	Author	Heyvaert, W.; Pedrazo-Tardajos, A.; Kadu, A.; Claes, N.; González-Rubio, G.; Liz-Marzán, L.M.; Albrecht, W.; Bals, S.
	Title	Quantification of the Helical Morphology of Chiral Gold Nanorods			Type	A1 Journal article
	Year	2022	Publication	ACS materials letters	Abbreviated Journal	ACS Materials Lett.
	Volume	4	Issue		Pages	642-649
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Chirality in inorganic nanoparticles and nanostructures has gained increasing scientific interest, because of the possibility to tune their ability to interact differently with left- and right-handed circularly polarized light. In some cases, the optical activity is hypothesized to originate from a chiral morphology of the nanomaterial. However, quantifying the degree of chirality in objects with sizes of tens of nanometers is far from straightforward. Electron tomography offers the possibility to faithfully retrieve the three-dimensional morphology of nanomaterials, but only a qualitative interpretation of the morphology of chiral nanoparticles has been possible so far. We introduce herein a methodology that enables us to quantify the helicity of complex chiral nanomaterials, based on the geometrical properties of a helix. We demonstrate that an analysis at the single particle level can provide significant insights into the origin of chiroptical properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000784490000013	Publication Date	2022-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2639-4979	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	11	Open Access	OpenAccess
	Notes	S.B. and A.P.-T. gratefully acknowledge funding by the European Research Council (ERC Consolidator Grant #815128-REALNANO) the European Union’s Horizon 2020 research and innovation program under grant agreement #823717ESTEEM3. L.M.L.-M. acknowledges funding from MCIN/ AEI /10.13039/501100011033, grant # PID2020- 117779RB-I00 and the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720). G.G.-R. thanks the Spanish Spanish Ministerio de Ciencia e Innovación for an FPI (BES-2014- 068972) fellowship.; SygmaSB; esteem3reported; esteem3jra			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:186959			Serial	6956
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	Author	Benedet, M.; Andrea Rizzi, G.; Gasparotto, A.; Gauquelin, N.; Orekhov, A.; Verbeeck, J.; Maccato, C.; Barreca, D.
	Title	Functionalization of graphitic carbon nitride systems by cobalt and cobalt-iron oxides boosts solar water oxidation performances			Type	A1 Journal article
	Year	2023	Publication	Applied surface science	Abbreviated Journal
	Volume	618	Issue		Pages	156652
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The ever-increasing energy demand from the world population has made the intensive use of fossil fuels an overarching threat to global environment and human health. An appealing alternative is offered by sunlight-assisted photoelectrochemical water splitting to yield carbon-free hydrogen fuel, but kinetic limitations associated to the oxygen evolution reaction (OER) render the development of cost-effective, eco-friendly and stable electrocatalysts an imperative issue. In the present work, OER catalysts based on graphitic carbon nitride (g-C3N4) were deposited on conducting glass substrates by a simple decantation procedure, followed by functionalization with low amounts of nanostructured CoO and CoFe2O4 by radio frequency (RF)-sputtering, and final annealing under inert atmosphere. A combination of advanced characterization tools was used to investigate the interplay between material features and electrochemical performances. The obtained results highlighted the formation of a p-n junction for the g-C3N4-CoO system, whereas a Z-scheme junction accounted for the remarkable performance enhancement yielded by g-C3N4-CoFe2O4. The intimate contact between the system components also afforded an improved electrocatalyst stability in comparison to various bare and functionalized g-C3N4-based systems. These findings emphasize the importance of tailoring g-C3N4 chemico-physical properties through the dispersion of complementary catalysts to fully exploit its applicative potential.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000950654300001	Publication Date	2023-02-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited	11	Open Access	OpenAccess
	Notes	The authors gratefully acknowledge financial support from CNR (Progetti di Ricerca @CNR – avviso 2020 – ASSIST), Padova University (P-DiSC#04BIRD2020-UNIPD EUREKA, DOR 2020–2022), AMGA Foundation (NYMPHEA project), INSTM Consortium (INSTM21PDGASPAROTTO – NANOMAT, INSTM21PDBARMAC – ATENA) and the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. The FWO-Hercules fund G0H4316N 'Direct electron detector for soft matter TEM' is also acknowledged. Many thanks are due to Prof. Luca Gavioli (Università Cattolica del Sacro Cuore, Brescia, Italy) and Dr. Riccardo Lorenzin (Department of Chemical Sciences, Padova University, Italy) for their invaluable technical support.; esteem3reported; esteem3TA			Approved	Most recent IF: 6.7; 2023 IF: 3.387
	Call Number	EMAT @ emat @c:irua:196150			Serial	7376
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	Author	Verlackt, C.C.W.; Neyts, E.C.; Bogaerts, A.
	Title	Atomic scale behavior of oxygen-based radicals in water			Type	A1 Journal article
	Year	2017	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	50	Issue	50	Pages	11LT01
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition, the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000415252400001	Publication Date	2017-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	11	Open Access	OpenAccess
	Notes	The authors thank Peter Bruggeman (University of Minnesota, USA) and Jan Benedikt (Ruhr-Universität Bochum, Germany) for the interesting discussions regarding the existence of O in aqueous solutions. Furthermore, they acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (project number G012413N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 2.588
	Call Number	PLASMANT @ plasmant @ c:irua:140845			Serial	4420
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	Author	Sun, S.R.; Kolev, S.; Wang, H.X.; Bogaerts, A.
	Title	Investigations of discharge and post-discharge in a gliding arc: a 3D computational study			Type	A1 Journal article
	Year	2017	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	26	Issue	26	Pages	055017
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study we quantitatively investigate for the first time the plasma characteristics of an argon gliding arc with a 3D model. The model is validated by comparison with available experimental data from literature and a reasonable agreement is obtained for the calculated gas temperature and electron density. A complete arc cycle is modeled from initial ignition to arc decay. We investigate how the plasma characteristics, i.e., the electron temperature, gas temperature, reduced electric field, and the densities of electrons, Ar+ and Ar2+ ions and Ar(4s) excited states, vary over one complete arc cycle, including their behavior in the discharge and post-discharge. These plasma characteristics exhibit a different evolution over one arc cycle, indicating that either the active discharge stage or the post-discharge stage can be beneficial for certain applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000399278100002	Publication Date	2017-04-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	11	Open Access	OpenAccess
	Notes	This work is financially supported by the Methusalem financing, by the Fund for Scientific Research Flanders (FWO) and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. This work was also supported by the National Natural Science Foundation of China (Grant Nos. 11275021, 11575019). SR Sun thanks the financial support from the China Scholarship Council (CSC).			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @ c:irua:142204			Serial	4550
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	Author	Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A.
	Title	Enhancement of plasma generation in catalyst pores with different shapes			Type	A1 Journal article
	Year	2018	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	27	Issue	5	Pages	055008
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma generation inside catalyst pores is of utmost importance for plasma catalysis, as the existence of plasma species inside the pores affects the active surface area of the catalyst available to the plasma species for catalytic reactions. In this paper, the electric field enhancement, and thus the plasma production inside catalyst pores with different pore shapes is studied with a two-dimensional fluid model. The results indicate that the electric field will be significantly enhanced near tip-like structures. In a conical pore with small opening, the strongest electric field appears at the opening and bottom corners of the pore, giving rise to a prominent ionization rate throughout the pore. For a cylindrical pore, the electric field is only enhanced at the bottom corners of the pore, with lower absolute value, and thus the ionization rate inside the pore is only slightly enhanced. Finally, in a conical pore with large opening, the electric field is characterized by a maximum at the bottom of the pore, yielding a similar behavior for the ionization rate. These results demonstrate that the shape of the pore has a significantly influence on the electric field enhancement, and thus modifies the plasma properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000432351700002	Publication Date	2018-05-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	11	Open Access	OpenAccess
	Notes	This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant No. G.0217.14N) and the Fundamental Research Funds for the Central Universities (Grant No. DUT17LK52).			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:151546			Serial	4998
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	Author	Silva, A.L.M.; Carvalho, M.L.; Janssens, K.; Veloso, J.F.C.A.
	Title	A large area full-field EDXRF imaging system based on a THCOBRA gaseous detector			Type	A1 Journal article
	Year	2015	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	30	Issue	2	Pages	343-352
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	By taking advantage of the attractive features in terms of gain, position and energy resolution of the 2D-THCOBRA detector, a new large area Full-Field X-ray Fluorescence Imaging (FF-XRFI) system for EDXRF imaging applications was developed. The proposed FF-XRFI system has an active area of 10 x 10 cm(2) and can be used to examine macroscopic samples with a moderately good energy resolution (< 1.6 keV FWHM at 8 keV) and a suitable spatial resolution (similar to 500 mu m FWHM). This combination of characteristics allows us to record elemental distribution maps from the surface of different sample types by combining image and energy information. Two different approaches were used for X-ray optics, one based on a single pinhole and another based on a parallel multiple-hole collimator. To illustrate the system capabilities, some sample examples were imaged and studied.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000349145700003	Publication Date	2014-10-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	11	Open Access
	Notes	; The authors thank Stijn Legrand for acquisition of the MAXRF maps shown in Fig. 15. This work was partially supported by projects CERN/FP/123604/2011 FEDER, COMPETE and FCT (Lisbon) programs. A. L. M. Silva is supported by the QREN programme Mais Centro – Programa Operacional Regional do Centro, FEDER and COMPETE, through the project Biomaterials for Regenerative Medicine (CENTRO-07-ST24-FEDER-002030). ;			Approved	Most recent IF: 3.379; 2015 IF: 3.466
	Call Number	UA @ admin @ c:irua:125297			Serial	5452
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	Author	Alfeld, M.; Laurenze-Landsberg, C.; Denker, A.; Janssens, K.; Noble, P.
	Title	Neutron activation autoradiography and scanning macro-XRF of Rembrandt van Rijn's Susanna and the Elders (Gemaldegalerie Berlin) : a comparison of two methods for imaging of historical paintings with elemental contrast			Type	A1 Journal article
	Year	2015	Publication	Applied physics A : materials science & processing	Abbreviated Journal	Appl Phys A-Mater
	Volume	119	Issue	3	Pages	795-805
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Imaging methods with elemental contrast are of great value for the investigation of historical paintings, as they allow for study of sub-surface layers that provide insight into a painting's creation process. Two of the most important methods are neutron activation autoradiography (NAAR) and scanning macro-XRF (MA-XRF). Given the differences between these methods in the fundamental physical phenomena exploited, a theoretical comparison of their capabilities is difficult and until now a critical comparison of their use on the same painting is missing. In this paper, we present a study of Rembrandt van Rijn's painting Susanna and the Elders from the Gemaldegalerie in Berlin employing both techniques. The painting features a considerable number of overpainted features and a wide range of pigments with different elemental tracers, including earth pigments (Mn/Fe), Azurite (Cu), lead white (Pb), vermilion (Hg) and smalt (Co, As). MA-XRF can detect all elements above Si (Z = 14), suffers from few spectral overlaps and can be performed in a few tens of hours in situ, i.e. in a museum. NAAR requires the stay of the painting at a research facility for several weeks, and inter-element interferences can be difficult to resolve. Also, only a limited number of elements contribute to the acquired autoradiographs, most notably Mn, Cu, As, Co, Hg and P. However, NAAR provides a higher lateral resolution and is less hindered by absorption in covering layers, which makes it the only method capable of visualizing P in lower paint layers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000354189200001	Publication Date	2015-04-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-8396	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.455	Times cited	11	Open Access
	Notes	; This research was supported by the Interuniversity Attraction Poles Programme-Belgian Science Policy (IUAP VI/16). The text also presents the results of GOA “XANES meets ELNES” (Research Fund University of Antwerp, Belgium) and from FWO (Brussels, Belgium) Project Nos. G.0704.08 and G.01769.09. M. Alfeld received from 2009 to 2013 a PhD fellowship of the Research Foundation-Flanders (FWO). ;			Approved	Most recent IF: 1.455; 2015 IF: 1.704
	Call Number	UA @ admin @ c:irua:126034			Serial	5745
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	Author	Qurashi, A.; Rather, J.A.; Yamazaki, T.; Sohail, M.; De Wael, K.; Merzougui, B.; Hakeem, A.S.
	Title	Swift electrochemical detection of paraben an endocrine disruptor by In₂O₃ nanobricks			Type	A1 Journal article
	Year	2015	Publication	Sensors and actuators : B : chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	221	Issue		Pages	167-171
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Novel indium oxide (In2O3) nanobricks have been prepared by template-less and surfactant-free hydrothermal synthesis method and were characterized by X-ray diffraction (XRD), Raman spectroscopy, photoluminescence (PL) spectroscopy and field emission scanning electronic microscopy (FESEM). The synthesized In2O3 nanobricks were successfully immobilized on the surface of glassy carbon electrode for the detection of Parabens (butylparaben). Owing to the unique structure and intriguing properties of these In2O3 nanobricks, the nanostructured thin-film electrode has shown an obvious electrocatalytic activity for the detection of butylparaben (BP). The detection limit (LOD) was estimated as 3 s/m and the sensitivity (LOQ) was calculated as 10 s/m and were found to be 0.08 μM and 0.26 μA μM−1 cm−2 respectively. This sensor showed high sensitivity compared with the reported electrochemical sensors for the detection of BP. The fabricated sensor was successfully applied for the detection of butyl paraben in real cosmetic samples with good recovery ranging from 96.0 to 100.3%.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362918100021	Publication Date	2015-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-4005	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.401	Times cited	11	Open Access
	Notes	; ;			Approved	Most recent IF: 5.401; 2015 IF: 4.097
	Call Number	UA @ admin @ c:irua:127463			Serial	5859
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	Author	Trashin, S.; De Jong, M.; Luyckx, E.; Dewilde, S.; De Wael, K.
	Title	Electrochemical evidence for neuroglobin activity on NO at physiological concentrations			Type	A1 Journal article
	Year	2016	Publication	Journal of biological chemistry	Abbreviated Journal	J Biol Chem
	Volume	291	Issue	36	Pages	18959-18966
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The true function of neuroglobin (Ngb) and, particularly, human Ngb (NGB) has been under debate since its discovery 15 years ago. It has been expected to play a role in oxygen binding/supply, but a variety of other functions have been put forward, including NO dioxygenase activity. However, in vitro studies that could unravel these potential roles have been hampered by the lack of an Ngb-specific reductase. In this work, we used electrochemical measurements to investigate the role of an intermittent internal disulfide bridge in determining NO oxidation kinetics at physiological NO concentrations. The use of a polarized electrode to efficiently interconvert the ferric (Fe3+) and ferrous (Fe2+) forms of an immobilized NGB showed that the disulfide bridge both defines the kinetics of NO dioxygenase activity and regulates appearance of the free ferrous deoxy-NGB, which is the redox active form of the protein in contrast to oxy-NGB. Our studies further identified a role for the distal histidine, interacting with the hexacoordinated iron atom of the heme, in oxidation kinetics. These findings may be relevant in vivo, for example in blocking apoptosis by reduction of ferric cytochrome c, and gentle tuning of NO concentration in the tissues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383242300031	Publication Date	2016-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9258; 1083-351x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.125	Times cited	11	Open Access
	Notes	; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO) Grant G.0687.13 and Universiteit Antwerpen GOA BOF 28312. The authors declare that they have no conflicts of interest with the contents of this article. ;			Approved	Most recent IF: 4.125
	Call Number	UA @ admin @ c:irua:134340			Serial	5590
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	Author	Liao, L.; Heylen, S.; Sree, S.P.; Vallaey, B.; Keulemans, M.; Lenaerts, S.; Roeffaers, M.B.J.; Martens, J.A.
	Title	Photocatalysis assisted simultaneous carbon oxidation and NO_x reduction			Type	A1 Journal article
	Year	2017	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	202	Issue		Pages	381-387
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Photocatalysis assisted oxidation of carbon black was performed using TiO2 photocatalyst under UV illumination in an atmosphere with NO, O-2 and water vapor at 150 degrees C. Carbon is oxidized mainly to CO2 while NO is selectively converted to N-2. Enhanced O-2 and NO concentrations have a positive effect on the carbon oxidation rate. At a concentration of 3000 ppm NO and 13.3% O-2 in the gas phase the carbon oxidation rate reaches 2.3 mu g(carbon)/mg(TiO2) h, at a formal electron/photon quantum efficiency of 0.019. HR SEM images reveal uniform gradual reduction of the carbon particle size irrespective of the distance to TiO2 photocatalyst particles in the presence of NO, O-2 and H2O. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000388052100038	Publication Date	2016-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	11	Open Access
	Notes	; This work was supported by long-term structural funding by the Flemish government (Methusalem). M. Keulemans acknowledges the agency for Innovation by Science and Technology in Flanders (IWT) for financial support (PhD. Grant). M. Roeffaers thanks the ERC for financial support (ERC Starting Grant No. 307523). ;			Approved	Most recent IF: 9.446
	Call Number	UA @ admin @ c:irua:139156			Serial	5976
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	Author	van der Snickt, G.; Dubois, H.; Sanyova, J.; Legrand, S.; Coudray, A.; Glaude, C.; Postec, M.; van Espen, P.; Janssens, K.
	Title	Large-area elemental imaging reveals Van Eyck's original paint layers on the Ghent altarpiece (1432), rescoping its conservation treatment			Type	A1 Journal article
	Year	2017	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	56	Issue	17	Pages	4797-4801
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A combination of large-scale and micro-scale elemental imaging, yielding elemental distribution maps obtained by, respectively non-invasive macroscopic X-ray fluorescence (MA-XRF) and by secondary electron microscopy/energy dispersive X-ray analysis (SEM-EDX) and synchrotron radiation-based micro-XRF (SR m-XRF) imaging was employed to reorient and optimize the conservation strategy of van Eyck's renowned Ghent Altarpiece. By exploiting the penetrative properties of X-rays together with the elemental specificity offered by XRF, it was possible to visualize the original paint layers by van Eyck hidden below the overpainted surface and to simultaneously assess their condition. The distribution of the high-energy Pb-L and Hg-L emission lines revealed the exact location of hidden paint losses, while Fe-K maps demonstrated how and where these lacunae were filled-up using an iron-containing material. The chemical maps nourished the scholarly debate on the overpaint removal with objective, chemical arguments, leading to the decision to remove all skillfully applied overpaints, hitherto interpreted as work by van Eyck. MA-XRF was also employed for monitoring the removal of the overpaint during the treatment phase. To gather complementary information on the in-depth layer build-up, SEM-EDX and SR mu-XRF imaging was used on paint cross sections to record microscale elemental maps.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398576000019	Publication Date	2017-03-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851; 0570-0833	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	11	Open Access
	Notes	; This research was supported by the Baillet Latour fund, the Belgian Science Policy Office (Projects MO/39/011) and the Gieskes-Strijbis fund. The authors are also indebted to the BOF-GOA SOLAR Paint project of the University of Antwerp Research Council. The church wardens of the cathedral of St. Bavo and their chairman L. Collin are acknowledged for this agreeable collaboration. We also wish to thank conservators L. Depuydt, B. De Volder, F. Rosier, N. Laquiere and G. Steyaert as well as the members of the international committee. We are indebted to Prof. Em. A. Van Grevenstein-Kruse. ;			Approved	Most recent IF: 11.994
	Call Number	UA @ admin @ c:irua:142376			Serial	5688
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