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	Author	Simoen, E.; Loo, R.; Claeys, C.; de Gryse, O.; Clauws, P.; van Landuyt, J.; Lebedev, O.
	Title	Optical spectroscopy of oxygen precipitates in heavily doped p-type silicon			Type	A1 Journal article
	Year	2002	Publication	Journal of physics : condensed matter T2 – Conference on Extended Defects in Semiconductors (EDS 2002), JUN 01-06, 2002, BOLOGNA, ITALY	Abbreviated Journal	J Phys-Condens Mat
	Volume	14	Issue	48	Pages	13185-13193
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Results are presented on the photoluminescence (PL) characterization of heavily doped p(+) Czochralski silicon, which has been subjected to a two-step, oxygen precipitation heat treatment. It will be shown that the presence of oxygen precipitates gives rise to the D1, D2 and D5 lines, where the energy of the D1 line shifts to lower values for a stronger degree of precipitation. The occurrence of these PL features is also a function of the boron concentration in the p(+) material. The PL results are compared with Fourier transform infrared absorption data and with transmission electron microscope, results. From this, it is concluded that PL has a good potential for use in the assessment of oxygen precipitation in heavily doped silicon.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000180091100068	Publication Date	2002-11-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 2.649; 2002 IF: 1.775
	Call Number	UA @ lucian @ c:irua:103326			Serial	2477
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	Author	Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A.
	Title	Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine			Type	A1 Journal article
	Year	2015	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	48	Issue	48	Pages	155202
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000351856600007	Publication Date	2015-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727;1361-6463;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 2.588; 2015 IF: 2.721
	Call Number	c:irua:124230			Serial	3242
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	Author	de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Comparison of the electronic structure of amorphous versus crystalline indium gallium zinc oxide semiconductor : structure, tail states and strain effects			Type	A1 Journal article
	Year	2015	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	48	Issue	48	Pages	435104
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the evolution of the structural and electronic properties of crystalline indium gallium zinc oxide (IGZO) upon amorphization by first-principles calculation. The bottom of the conduction band (BCB) is found to be constituted of a pseudo-band of molecular orbitals that resonate at the same energy on different atomic sites. They display a bonding character between the s orbitals of the metal sites and an anti-bonding character arising from the interaction between the oxygen and metal s orbitals. The energy level of the BCB shifts upon breaking of the crystal symmetry during the amorphization process, which may be attributed to the reduction of the coordination of the cationic centers. The top of the valence band (TVB) is constructed from anti-bonding oxygen p orbitals. In the amorphous state, they have random orientation, in contrast to the crystalline state. This results in the appearance of localized tail states in the forbidden gap above the TVB. Zinc is found to play a predominant role in the generation of these tail states, while gallium hinders their formation. Last, we study the dependence of the fundamental gap and effective mass of IGZO on mechanical strain. The variation of the gap under strain arises from the enhancement of the anti-bonding interaction in the BCB due to the modification of the length of the oxygen-metal bonds and/or to a variation of the cation coordination. This effect is less pronounced for the amorphous material compared to the crystalline material, making amorphous IGZO a semiconductor of choice for flexible electronics. Finally, the effective mass is found to increase upon strain, in contrast to regular materials. This counterintuitive variation is due to the reduction of the electrostatic shielding of the cationic centers by oxygen, leading to an increase of the overlaps between the metal orbitals at the origin of the delocalization of the BCB. For the range of strain typically met in flexible electronics, the induced variation in the effective mass is found to be negligible (less than 1%).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000365876300012	Publication Date	2015-09-30
	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	23	Open Access
	Notes				Approved	Most recent IF: 2.588; 2015 IF: 2.721
	Call Number	UA @ lucian @ c:irua:130277			Serial	4153
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	Author	Wang, Y.-L.; Glatz, A.; Kimmel, G.J.; Aranson, I.S.; Thoutam, L.R.; Xiao, Z.-L.; Berdiyorov, G.R.; Peeters, F.M.; Crabtree, G.W.; Kwok, W.-K.
	Title	Parallel magnetic field suppresses dissipation in superconducting nanostrips			Type	A1 Journal article
	Year	2017	Publication	America	Abbreviated Journal	P Natl Acad Sci Usa
	Volume	114	Issue	48	Pages	E10274-E10280
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('The motion of Abrikosov vortices in type-II superconductors results in a finite resistance in the presence of an applied electric current. Elimination or reduction of the resistance via immobilization of vortices is the \u0022holy grail\u0022 of superconductivity research. Common wisdom dictates that an increase in the magnetic field escalates the loss of energy since the number of vortices increases. Here we show that this is no longer true if the magnetic field and the current are applied parallel to each other. Our experimental studies on the resistive behavior of a superconducting Mo0.79Ge0.21 nanostrip reveal the emergence of a dissipative state with increasing magnetic field, followed by a pronounced resistance drop, signifying a reentrance to the superconducting state. Large-scale simulations of the 3D time-dependent Ginzburg-Landau model indicate that the intermediate resistive state is due to an unwinding of twisted vortices. When the magnetic field increases, this instability is suppressed due to a better accommodation of the vortex lattice to the pinning configuration. Our findings show that magnetic field and geometrical confinement can suppress the dissipation induced by vortex motion and thus radically improve the performance of superconducting materials.'));
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000416891600007	Publication Date	2017-11-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0027-8424; 1091-6490	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.661	Times cited	18	Open Access
	Notes	; This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. The simulation was supported by the Scientific Discovery through Advanced Computing program funded by US DOE, Office of Science, Advanced Scientific Computing Research and Basic Energy Science, Division of Materials Science and Engineering. L.R.T. and Z.-L.X. acknowledge support through National Science Foundation Grant DMR-1407175. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the DOE, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. ;			Approved	Most recent IF: 9.661
	Call Number	UA @ lucian @ c:irua:147697			Serial	4889
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	Author	Mourdikoudis, S.; Montes-Garcia, V.; Rodal-Cedeira, S.; Winckelmans, N.; Perez-Juste, I.; Wu, H.; Bals, S.; Perez-Juste, J.; Pastoriza-Santos, I.
	Title	Highly porous palladium nanodendrites : wet-chemical synthesis, electron tomography and catalytic activity			Type	A1 Journal article
	Year	2019	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal
	Volume	48	Issue	48	Pages	3758-3767
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A simple procedure to obtain highly porous hydrophilic palladium nanodendrites in one-step is described. The synthetic strategy is based on the thermal reduction of a Pd precursor in the presence of a positively charged polyelectrolyte such as polyethylenimine (PEI). Advanced electron microscopy techniques combined with X-ray diffraction (XRD), thermogravimetry and BET analysis demonstrate the polycrystalline nature of the nanodendrites as well as their high porosity and active surface area, facilitating a better understanding of their unique morphology. Besides, catalytic studies performed using Raman scattering and UV-Vis spectroscopies revealed that the nanodendrites exhibit a superior performance as recyclable catalysts towards hydrogenation reaction compared to other noble metal nanoparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461088700027	Publication Date	2019-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0300-9246; 1477-9226; 1472-7773	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	23	Open Access	OpenAccess
	Notes	; This work was supported by the Ministerio de Economia y Competitividad (MINECO, Spain) under the Grant MAT2016-77809-R, Xunta de Galicia (GRC ED431C 2016-048 and Centro Singular de Investigacion de Galicia (ED431G/02)) and Fundacion Ramon Areces (SERSforSafety). S. M. acknowledges funding from the General Secretariat for Research and Technology in Greece (Project PE4 (1546)). S. B. and N. W. acknowledge financial support by the European Research Council (ERC Starting Grant #335078-COLOURATOMS). We thank the EPSRC CNIE Research Facility (EPSRC Award, EP/K038656/1) at the University College London for the collection of the BET data. Authors thank J. Millos for the XRD measurements. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:158530			Serial	5251
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	Author	Anaf, W.; Janssens, K.; De Wael, K.
	Title	Formation of metallic mercury during photodegradation/photodarkening of \alpha-HgS : electrochemical evidence			Type	A1 Journal article
	Year	2013	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	52	Issue	48	Pages	12568-12571
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Das rote Pigment α-HgS neigt in Gegenwart von Licht und Chloridionen zur Schwärzung. Als Grund für die Zersetzung und Entfärbung werden die Bildung von (schwarzem) β-HgS oder Quecksilbermetall vermutet, doch diese Substanzen wurden noch nicht auf natürlich oder künstlich zersetzter HgS-Farbe nachgewiesen. Elektrochemische Experimente belegen nun die Bildung von Quecksilbermetall in Gegenwart von Licht und Chloridionen.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000327582900015	Publication Date	2013-10-04
	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	19	Open Access
	Notes	; The authors acknowledge L. Klaassen for valuable discussions and providing samples. We acknowledge financial support from the SDD programme (S2-ART project) of the Belgian Federal Goverment. ;			Approved	Most recent IF: 11.994; 2013 IF: 11.336
	Call Number	UA @ admin @ c:irua:111265			Serial	5626
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	Author	Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V.
	Title	High-throughput analysis of tetragonal transition metal Xenes			Type	A1 Journal article
	Year	2022	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	24	Issue	48	Pages	29406-29412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000892446100001	Publication Date	2022-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:192762			Serial	7310
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	Author	Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V.
	Title	Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI₃Perovskites			Type	A1 Journal Article
	Year	2023	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
	Volume	127	Issue	48	Pages	23400-23411
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001116862000001	Publication Date	2023-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes	This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ;			Approved	Most recent IF: 3.7; 2023 IF: 4.536
	Call Number	EMAT @ emat @c:irua:202124			Serial	8985
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	Author	Zhang, C.; Ren, K.; Wang, S.; Luo, Y.; Tang, W.; Sun, M.
	Title	Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting : a selective review			Type	A1 Journal article
	Year	2023	Publication	Journal of physics: D: applied physics	Abbreviated Journal
	Volume	56	Issue	48	Pages	483001-483024
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Hydrogen production through photocatalytic water splitting is being developed swiftly to address the ongoing energy crisis. Over the past decade, with the rise of graphene and other two-dimensional (2D) materials, an increasing number of computational and experimental studies have focused on relevant van der Waals (vdW) semiconductor heterostructures for photocatalytic water splitting. In this review, the fundamental mechanism and distinctive performance of type-II and Z-scheme vdW heterostructure photocatalysts are presented. Accordingly, we have conducted a systematic review of recent studies focusing on candidates for photocatalysts, specifically vdW heterostructures involving 2D transition metal disulfides (TMDs), 2D Janus TMDs, and phosphorenes. The photocatalytic performance of these heterostructures and their suitability in theoretical scenarios are discussed based on their electronic and optoelectronic properties, particularly in terms of band structures, photoexcited carrier dynamics, and light absorption. In addition, various approaches for tuning the performance of these potential photocatalysts are illustrated. This strategic framework for constructing and modulating 2D heterostructure photocatalysts is expected to provide inspiration for addressing possible challenges in future studies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001076327300001	Publication Date	2023-08-30
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:200353			Serial	9081
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	Author	Graham, B.; Guyon, P.; Maenhaut, W.; Taylor, P.E.; Ebert, M.; Matthias-Maser, S.; Mayol-Bracero, O.L.; Godoi, R.H.M.; Artaxo, P.; Meixner, F.X.; Lima Moura, M.A.; d'Almeida Rocha, C.H.E.; Van Grieken, R.; Glovsky, M.M.; Flagan, R.C.; Andreae, M.O.
	Title	Composition and diurnal variability of the natural Amazonian aerosol			Type	A1 Journal article
	Year	2003	Publication	Journal of geophysical research	Abbreviated Journal
	Volume	24	Issue	4765	Pages	5,1-16
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000187858400009	Publication Date	2003-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0148-0227; 2156-2202; 0022-1406; 0196-6928; 0196-6936; 0885-3401; 8755-8556; 0196-2256; 0747-7309; 1	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:43523			Serial	7700
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	Author	Andreae, M.O.; Charlson, R.J.; Bruynseels, F.; Storms, H.; Van Grieken, R.; Maenhaut, W.
	Title	Internal mixture of sea salt, silicates, and excess sulfate in marine aerosols			Type	A1 Journal article
	Year	1986	Publication	Science	Abbreviated Journal
	Volume	232	Issue	4758	Pages	1620-1623
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Individual aerosol particles from the remote marine atmosphere were investigated by scanning electron microscopy and electron microprobe analysis. A large fraction of the silicate mineral component of the aerosol was found to be internally mixed with sea-salt aerosol particles. This observation explains the unexpected similarity in the size distributions of silicates and sea salt that has been observed in remote marine aerosols. Reentrainment of dust particles previously deposited onto the sea surface and collision between aerosol particles can be excluded as possible source mechanisms for these internally mixed aerosols. The internal mixing could be produced by processes within clouds, including droplet coalescence. Cloud processes may also be responsible for the observed enrichment of excess (nonsea-salt) sulfate on sea-salt particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1986C826900027	Publication Date	2006-10-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0036-8075; 1095-9203	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:113613			Serial	8116
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	Author	Van de Put, M.L.; Vandenberghe, W.G.; Magnus, W.; Sorée, B.
	Title	An envelope function formalism for lattice-matched heterostructures			Type	A1 Journal article
	Year	2015	Publication	Physica: B : condensed matter	Abbreviated Journal	Physica B
	Volume	470-471	Issue	470-471	Pages	69-75
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the k.p matrix elements are generally only known in a particular basis. In this work, we defined a basis function transformation to alleviate this restriction. The transformation is completely described by the known inter-band momentum matrix elements. The resulting envelope function equation can solve the electronic structure in lattice matched heterostructures without resorting to boundary conditions at the interface between materials, while all unit-cell averaged observables can be calculated as with the standard envelope function formalism. In the case of two coupled bands, this heterostructure formalism is equivalent to the standard formalism while taking position dependent matrix elements. (C) 2015 Elsevier B.V. All rights reserved
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000355149600011	Publication Date	2015-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4526;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.386	Times cited	5	Open Access
	Notes	; ;			Approved	Most recent IF: 1.386; 2015 IF: 1.319
	Call Number	c:irua:126397			Serial	95
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	Author	Buffière, M.; Zaghi, A.E.; Lenaers, N.; Batuk, M.; Khelifi, S.; Drijkoningen, J.; Hamon, J.; Stesmans, A.; Kepa, J.; Afanas’ev, V.V.; Hadermann, J.; D’Haen, J.; Manca, J.; Vleugels, J.; Meuris, M.; Poortmans, J.;
	Title	Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe₂ solar cells			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	47	Pages	27201-27209
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000345722400003	Publication Date	2014-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:121332			Serial	801
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	Author	Tadić, M.; Peeters, F.M.
	Title	Exciton states and oscillator strength in two vertically coupled InP/InGaP quantum discs			Type	A1 Journal article
	Year	2004	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	16	Issue	47	Pages	8633-8652
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Quantum mechanical coupling and strain in two vertically arranged InP/InGaP quantum dots is studied as a function of the size of the dots and the spacer thickness. The strain distribution is determined by the continuum mechanical model, while the single-band effective-mass equation and the multiband k (.) p theory are employed to compute the conduction and valence band energy levels, respectively. The exciton states are obtained from an exact diagonalization approach, and we also compute the oscillator strength for recombination. We found that the light holes are confined by strain to the spacer, which is the reason that the hole states exhibit coupling at much larger distances as compared with the electrons. At small d, the doublet structure of the hole energy levels arises as a consequence of the relocation of the light hole from the matrix to the regions located-outside the stack, close to the dot-matrix interface. When d varies, the exciton ground state exhibits numerous anticrossings with other states, which are related to the changing spatial localization of the hole as a function of d. The oscillator strength of the exciton recombination is strongly reduced in a certain range of spacer thicknesses, which effectively turns a bright exciton state into a dark one. This effect is associated with anticrossings between exciton energy levels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000225796800016	Publication Date	2004-11-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 2.649; 2004 IF: 2.049
	Call Number	UA @ lucian @ c:irua:99315			Serial	1116
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	Author	Rubino, S.; Schattschneider, P.; Rusz, J.; Verbeeck, J.; Leifer, K.
	Title	Simulation of magnetic circular dichroism in the electron microscope			Type	A1 Journal article
	Year	2010	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	43	Issue	47	Pages	474005,1-474005,11
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	As electron energy-loss spectroscopy (EELS) and x-ray absorption spectroscopy (XAS) probe the same transitions from coreshell states to unoccupied states above the Fermi energy, it should always be possible to apply the two techniques to the same physical phenomena, such as magnetic dichroism, and obtain the same information. Indeed, the similarity in the expression of the electron and x-ray cross-sections had been already exploited to prove the equivalence of x-ray magnetic linear dichroism and anisotropy in EELS, by noting that the polarization vector of a photon plays the same role as the momentum transfer in electron scattering. Recently, the same was proven true for x-ray magnetic circular dichroism (XMCD) by establishing a new TEM technique called EMCD (electron energy-loss magnetic chiral dichroism) (Schattschneider P et al 2006 Nature 441 4868), which makes use of special electron scattering conditions to force the absorption of a circularly polarized virtual photon. The intrinsic advantage of EMCD over XMCD is the high spatial resolution of electron microscopes, which are readily available. Among the particular obstacles in EMCD that do not exist for synchrotron radiation, is the notoriously low signal and the very particular scattering conditions necessary to observe a chiral dichroic signal. In spite of that, impressive progress has been made in recent years. The signal strength could be considerably increased, and some innovations such as using a convergent beam have been introduced. EMCD has evolved into several techniques, which make full use of the versatility of the TEM and energy filtering, spectroscopy or STEM conditions (Rubino S 2007 Magnetic circular dichroism in the transmission electron microscope PhD Thesis Vienna University of Technology, Vienna, Austria).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000284099700006	Publication Date	2010-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727;1361-6463;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 2.588; 2010 IF: 2.109
	Call Number	UA @ lucian @ c:irua:85808UA @ admin @ c:irua:85808			Serial	3012
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	Author	Muhammad, S.; Wuyts, K.; Nuyts, G.; De Wael, K.; Samson, R.
	Title	Characterization of epicuticular wax structures on leaves of urban plant species and its association with leaf wettability			Type	A1 Journal article
	Year	2020	Publication	Urban Forestry & Urban Greening	Abbreviated Journal	Urban For Urban Gree
	Volume	47	Issue	47	Pages	126557
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Epicuticular wax (EW) protects the plant’s integrity and acts as a barrier against biotic and abiotic stresses. The micro-structured three-dimensional EW’s and presence of leaf trichomes influence the wettability of a leaf surface. In this study, leaves of 96 perennial urban plant species were examined to determine an association between epicuticular wax structure (EWS) types and leaf wettability and investigate their seasonal variation. The EWS types were identified using Scanning Electron Microscopy (SEM), while leaf wettability was analyzed by measuring the drop contact angle (DCA) on both the abaxial and the adaxial sides of leaves collected from a common garden in June and September 2016. Four distinct EWS types namely thin film, platelets, crusts, and tubules were observed on leaves of investigated plant species in both June and September. The EWS types varied significantly between functional plant types and plant families in both June and September. In June, the abaxial DCA ranged from 56° to 147°, and the adaxial DCA ranged from 56° to 136°. In September, the abaxial DCA ranged from 54° to 130°, and the adaxial DCA ranged from 51° to 125°. The effect of time, leaf side, and EWS type on leaf wettability were significant. Plant species which showed a change in EWS type or clustering from June to September did not show a more pronounced reduction in DCA compared to those species which exhibited a constant EWS type. Findings from our study illustrate that DCA is not a good indicator in determining the different EWS types due to overlapping DCA intervals between the identified EWS types. However, the identified EWS types remained fairly stable throughout the in-leaf season and do not require repeated measurements for characterization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000508389000028	Publication Date	2019-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1618-8667	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.4	Times cited	5	Open Access
	Notes	; The research was funded by the Ontario Student Assistance Program (OSAP # 15103399). The SEM equipment was funded by FWO/Hercules. The authors acknowledge the help of the ENdEMIC group involved in the upkeep of the experimental site. The authors would like to thank the anonymous reviewers for their critical comments and constructive suggestions in improving the quality of the article. ;			Approved	Most recent IF: 6.4; 2020 IF: 2.113
	Call Number	UA @ admin @ c:irua:164906			Serial	5504
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	Author	Monico, L.; Janssens, K.; Hendriks, E.; Vanmeert, F.; van der Snickt, G.; Cotte, M.; Falkenberg, G.; Brunetti, B.G.; Miliani, C.
	Title	Evidence for degradation of the chrome yellows in Van Gogh's sunflowers : a study using noninvasive in situ methods and synchrotron-radiation-based x-ray techniques			Type	A1 Journal article
	Year	2015	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	54	Issue	47	Pages	13923-13927
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This paper presents firm evidence for the chemical alteration of chrome yellow pigments in Van Gogh's Sunflowers (Van Gogh Museum, Amsterdam). Noninvasive in situ spectroscopic analysis at several spots on the painting, combined with synchrotron-radiation-based X-ray investigations of two microsamples, revealed the presence of different types of chrome yellow used by Van Gogh, including the lightfast PbCrO4 and the sulfur-rich PbCr1-xSxO4 (x approximate to 0.5) variety that is known for its high propensity to undergo photoinduced reduction. The products of this degradation process, i.e., Cr-III compounds, were found at the interface between the paint and the varnish. Selected locations of the painting with the highest risk of color modification by chemical deterioration of chrome yellow are identified, thus calling for careful monitoring in the future.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000367722500009	Publication Date	2015-10-20
	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	24	Open Access
	Notes	; We acknowledge financial support from the Italian MIUR project SICH-PRIN (2010329WPF_001) and BELSPO (Brussels) Project S2-ART (SD04A), GOA “SOLARPAINT” (Research Fund Antwerp University, BOF-2015), and FWO (Brussels) projects G.0C12.13, G.0704.08, G.01769.09. We thank ESRF (EC-1051, HG-26) and DESY (I-20120312 EC) for beamtime grants received. Noninvasive analysis of Sunflowers were supported by the EU FP7 programme CHARISMA (Grant 228330) and the Fund Inbev-Baillet Latour (Brussels). L.M. acknowledges financial support from the CNR Short Term Mobility Programme-2013. We thank Muriel Geldof, Luc Megens, Suzan de Groot (The Netherlands Cultural Heritage Agency, RCE), Chiara Grazia, David Buti (CNR-ISTM and SMAArt Centre), and the staff of the Van Gogh Museum for their collaboration. ;			Approved	Most recent IF: 11.994; 2015 IF: 11.261
	Call Number	UA @ admin @ c:irua:131110			Serial	5617
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	Author	Michiels, R.; Engelmann, Y.; Bogaerts, A.
	Title	Plasma Catalysis for CO₂Hydrogenation: Unlocking New Pathways toward CH₃OH			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	47	Pages	25859-25872
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
	Abstract	We developed a microkinetic model to reveal the eﬀects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we ﬁrst present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the eﬀect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they inﬂuence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000595545800023	Publication Date	2020-11-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	Not_Open_Access: Available from 15.07.2021
	Notes	Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the ﬁnancial support from the Fund for Scientiﬁc Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:173864			Serial	6443
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	Author	Altantzis, T.; Wang, D.; Kadu, A.; van Blaaderen, A.; Bals, S.
	Title	Optimized 3D Reconstruction of Large, Compact Assemblies of Metallic Nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	47	Pages	26240-26246
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	3D characterization of assemblies of nanoparticles is of great importance to determine their structure-property connection. Such investigations become increasingly more challenging when the assemblies become larger and more compact. In this paper, we propose an optimized approach for electron tomography to minimize artefacts related to beam broadening in High Angle Annular Dark-Field Scanning Transmission Electron Microscopy mode. These artefacts are typically present at one side of the reconstructed 3D data set for thick nanoparticle assemblies. To overcome this problem, we propose a procedure in which two tomographic tilt series of the same sample are acquired. After acquiring the first series, the sample is flipped over 180o, and a second tilt series is acquired. By merging the two reconstructions, blurring in the reconstructed volume is minimized. Next, this approach is combined with an advanced three-dimensional reconstruction algorithm yielding quantitative structural information. Here, the approach is applied to a thick and compact assembly of spherical Au nanoparticles, but the methodology can we used to investigate a broad range of samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000752810100031	Publication Date	2021-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	4	Open Access	OpenAccess
	Notes	This work was supported by the European Research Council (grant No. 815128−REALNANO to S.B.). T.A. acknowledges the University of Antwerp Research fund (BOF). D.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union’s Seventh Framework Program (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom).; sygmaSB			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:185224			Serial	6904
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	Author	Yuan, Y.; Wu, F.-J.; Xiao, S.-T.; Wang, Y.-T.; Yin, Z.-W.; Van Tendeloo, G.; Chang, G.-G.; Tian, G.; Hu, Z.-Y.; Wu, S.-M.; Yang, X.-Y.
	Title	Hierarchical zeolites containing embedded Cd_0.2Zn_0.8S as a photocatalyst for hydrogen production from seawater			Type	A1 Journal article
	Year	2023	Publication	Chemical communications	Abbreviated Journal
	Volume	59	Issue	47	Pages	7275-7278
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Uncovering an efficient and stable photocatalytic system for seawater splitting is a highly desirable but challenging goal. Herein, Cd0.2Zn0.8S@Silicalite-1 (CZS@S-1) composites, in which CZS is embedded in the hierarchical zeolite S-1, were prepared and show remarkably high activity, stability and salt resistance in seawater.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000994367000001	Publication Date	2023-05-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345; 1364-548x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.9; 2023 IF: 6.319
	Call Number	UA @ admin @ c:irua:197291			Serial	8878
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	Author	Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S.
	Title	Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling			Type	A1 Journal Article
	Year	2023	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
	Volume	127	Issue	47	Pages	23023-23033
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001111637100001	Publication Date	2023-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes	Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545).			Approved	Most recent IF: 3.7; 2023 IF: 4.536
	Call Number	EMAT @ emat @c:irua:201671			Serial	8974
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	Author	Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P.
	Title	Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal
	Volume	11	Issue	47	Pages	26265-26276
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001108752600001	Publication Date	2023-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:201007			Serial	9031
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	Author	Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A.
	Title	Solution-gel-based surface modification of LiNi_0.5Mn_1.5O_4-δ with amorphous Li-Ti-O coating			Type	A1 Journal article
	Year	2023	Publication	RSC advances	Abbreviated Journal
	Volume	13	Issue	47	Pages	33146-33158
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001102666700001	Publication Date	2023-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202091			Serial	9096
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	Author	Çakir, D.; Sevik, C.; Peeters, F.M.
	Title	Engineering electronic properties of metal-MoSe₂ interfaces using self-assembled monolayers			Type	A1 Journal article
	Year	2014	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	2	Issue	46	Pages	9842-9849
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000344998700007	Publication Date	2014-10-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526;2050-7534;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.256	Times cited	22	Open Access
	Notes	; Part of this work is supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish Government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ;			Approved	Most recent IF: 5.256; 2014 IF: 4.696
	Call Number	UA @ lucian @ c:irua:122157			Serial	1046
Permanent link to this record



	Author	Papp, G.; Peeters, F.M.
	Title	Giant magnetoresistance in a two-dimensional electron gas modulated by magnetic barriers			Type	A1 Journal article
	Year	2004	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	16	Issue	46	Pages	8275-8283
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The temperature-dependent giant magnetoresistance effect is investigated in a magnetically modulated two-dimensional electron gas, which can be realized by depositing two parallel ferromagnets on the top and bottom of a heterostructure. The effective potential for electrons arising for parallel magnetization allows the electrons to resonantly tunnel through the magnetic barriers, while this is excluded in the anti-parallel situation. Such a discrepancy results in a giant magnetoresistance ratio (MRR), which can be up to 10(31)%. The MRR shows a strong dependence on temperature, but our study indicates that for realistic parameters for a GaAs heterostructure the effect can be as high as 10(4)% at 4 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000225706000017	Publication Date	2004-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	69	Open Access
	Notes				Approved	Most recent IF: 2.649; 2004 IF: 2.049
	Call Number	UA @ lucian @ c:irua:103718			Serial	1338
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	Author	Masir, M.R.; Vasilopoulos, P.; Peeters, F.M.
	Title	Kronig-Penney model of scalar and vector potentials in graphene			Type	A1 Journal article
	Year	2010	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	22	Issue	46	Pages	465302,1-465302,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider a one-dimensional (1D) superlattice (SL) on graphene consisting of very high and very thin (δ-function) magnetic and potential barriers with zero average potential and zero magnetic field. We calculate the energy spectrum analytically, study it in different limiting cases, and determine the condition under which an electron beam incident on an SL is highly collimated along its direction. In the absence of the magnetic SL the collimation is very sensitive to the value of W/Ws and is optimal for W/Ws = 1, where W is the distance between the positive and negative barriers and L = W + Ws is the size of the unit cell. In the presence of only the magnetic SL the collimation decreases and the symmetry of the spectrum around ky is broken for W/W_s\neq 1 . In addition, a gap opens which depends on the strength of the magnetic field. We also investigate the effect of spatially separated potential and magnetic δ-function barriers and predict a better collimation in specific cases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000283838800004	Publication Date	2010-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	41	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the Canadian NSERC Grant No. OGP0121756. ;			Approved	Most recent IF: 2.649; 2010 IF: 2.332
	Call Number	UA @ lucian @ c:irua:85807			Serial	1767
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	Author	Filippousi, M.; Altantzis, T.; Stefanou, G.; Betsiou, M.; Bikiaris, D.N.; Angelakeris, M.; Pavlidou, E.; Zamboulis, D.; Van Tendeloo, G.
	Title	Polyhedral iron oxide coreshell nanoparticles in a biodegradable polymeric matrix : preparation, characterization and application in magnetic particle hyperthermia and drug delivery			Type	A1 Journal article
	Year	2013	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	3	Issue	46	Pages	24367-24377
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polyhedral magnetic iron oxide nanocrystals with multiple facets have been embedded in biocompatible and biodegradable polymeric matrices in order to study their structural, magnetic features and alternating-current (AC) magnetic heating efficiency. The encapsulation of iron oxide nanoparticles into a polymer matrix was confirmed by transmission electron microscopy and further corroborated by high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). HAADF-STEM tomography proved that the iron oxide nanocrystals consist of well-defined polyhedral structures with multiple facets. The magnetic features were found to be in good agreement with the structural and morphological features and are maintained even after encapsulation. Furthermore, the magnetic nanoparticles inside these matrices may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field. The anticancer Taxol drug was encapsulated in these nanoparticles and its physical state and release rate at 37 and 42 °C was studied.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000326745100068	Publication Date	2013-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.108	Times cited	19	Open Access
	Notes	Countatoms; IAP			Approved	Most recent IF: 3.108; 2013 IF: 3.708
	Call Number	UA @ lucian @ c:irua:111395			Serial	2671
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	Author	Abakumov, A.M.; Rossell, M.D.; Seryakov, S.A.; Rozova, M.G.; Markina, M.M.; Van Tendeloo, G.; Antipov, E.V.
	Title	Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd, Sm-Dy) double perovskites			Type	A1 Journal article
	Year	2005	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	15	Issue	46	Pages	4899-4905
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000233439300005	Publication Date	2005-10-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0959-9428;1364-5501;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	8	Open Access
	Notes	Iap V-1			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:56069			Serial	3424
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	Author	Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K.
	Title	Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds			Type	A1 Journal article
	Year	2020	Publication	Journal Of The American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	142	Issue	46	Pages	jacs.0c08691-19630
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry
	Abstract	In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000592911000024	Publication Date	2020-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15	Times cited		Open Access
	Notes				Approved	Most recent IF: 15; 2020 IF: 13.858
	Call Number	UA @ admin @ c:irua:173136			Serial	6488
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	Author	Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M.
	Title	Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study			Type	A1 Journal article
	Year	2020	Publication	Rsc Advances	Abbreviated Journal	Rsc Adv
	Volume	10	Issue	46	Pages	27743-27751
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000553911800053	Publication Date	2020-07-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited	11	Open Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ;			Approved	Most recent IF: 3.9; 2020 IF: 3.108
	Call Number	UA @ admin @ c:irua:172111			Serial	6553
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