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	Author	Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S.
	Title	The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene			Type	A1 Journal article
	Year	2012	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	14	Issue	4	Pages	1463-1467
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000298754500018	Publication Date	2011-11-21
	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	4.123	Times cited	67	Open Access
	Notes	; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 4.123; 2012 IF: 3.829
	Call Number	UA @ lucian @ c:irua:96266			Serial	3578
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	Author	Antipov, E.V.; Khasanova, N.R.; Pshirkov, J.S.; Putilin, S.N.; Bougerof, C.; Lebedev, O.I.; Van Tendeloo, G.; Baranov, A.; Park, Y.W.
	Title	The superconducting bismuth-based mixed oxides			Type	A1 Journal article
	Year	2003	Publication	Journal of low temperature physics T2 – International Conference on Physics and Chemistry of Molecular and Oxide, Superconductors (MOS2002), AUG 13-18, 2002, HSINCHU, TAIWAN	Abbreviated Journal	J Low Temp Phys
	Volume	131	Issue	3-4	Pages	575-587
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The present paper describes the synthesis, characterization of mixed-valence bismuthates with 3- or 2-dimensional perovskite-like structures and structural criteria that influence superconductivity in these compounds. Single-phase samples of Sr1-xKxBiO3 were prepared for the broad range of K-content: 0.25 less than or equal to x less than or equal to 0.65. For these bismuthates the symmetry of the structure changes from monoclinic to orthorhombic and finally to tetragonal upon increasing the K-content thus resulting in the decrease of the Bi-O distances and reduction of the network distortions. Superconductivity with maximum T-c = 12K exists in the narrow range (x approximate to 0.5 – 0.6) within the stability field of the tetragonal phase (0.33 less than or equal to x less than or equal to 0.65), when the 3-dimensional octahedral framework has close to the ideal perovskite structure arrangement. At the same time compositions with close to optimal Bi-valence (x = 0.33 and 0.43) do not show any sign of superconductivity, probably, due to structural distortions. The layered type (BaK)(3)Bi2O7 and (Ba,K)(2)BiO4 bismuthates belonging to the A(n+1)B(n)O(3n+1) homologous series were investigated Buckling of the (BiO2) layers in the structure of the n = 2 member was revealed The formation of the n=1 bismuthate was found by Electron Microscopy and X-ray powder diffraction studies. Both types of compounds are considered to be possible candidates for new superconducting materials among bismuthates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000181768000061	Publication Date	2003-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2291;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.3	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.3; 2003 IF: 1.171
	Call Number	UA @ lucian @ c:irua:102803			Serial	3597
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	Author	Angelomé, P.C.; Heidari Mezerji, H.; Goris, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Bals, S.; Liz-Marzán, L.M.
	Title	Seedless synthesis of single crystalline Au nanoparticles with unusual shapes and tunable LSPR in the near-IR			Type	A1 Journal article
	Year	2012	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	24	Issue	7	Pages	1393-1399
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The plasmonic properties of metal nanoparticles have acquired great importance because of their potential applications in very diverse fields. Metal nanoparticles with localized surface plasmon resonances (LSPR) in the near-infrared (NIR, 7501300 nm) are of particular interest because tissues, blood, and water display low absorption in this spectral range, thus facilitating biomedical applications. Cetyltrimethylammonium chloride (CTAC) was used to induce the seedless formation of highly anisotropic, twisted single crystalline Au nanoparticles in a single step. The LSPR of the obtained particles can be tuned from 600 nm up to 1400 nm by simply changing the reaction temperature or the reagents concentrations. The tunability of the LSPR is closely associated with significant changes in the final particle morphology, which was studied by advanced electron microscopy techniques (3D Tomography and HAADF-STEM). Kinetic experiments were carried out to establish the growth mechanism, suggesting that slow kinetics together with the complexation of the gold salt precursor to CTAC are key factors favoring the formation of these anisotropic particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000302487500020	Publication Date	2012-03-16
	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	42	Open Access
	Notes	Fwo			Approved	Most recent IF: 9.466; 2012 IF: 8.238
	Call Number	UA @ lucian @ c:irua:97388			Serial	2959
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	Author	Andersen, Ja.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering science	Abbreviated Journal
	Volume	271	Issue		Pages	118550
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000946293200001	Publication Date	2023-02-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2509	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.7	Times cited		Open Access	OpenAccess
	Notes	We thank Topsoe A/S for providing the packing material used, the research group PLASMANT (UAntwerpen) for sharing their plasma kinetic model and allowing us to perform the calculations on their clusters, and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project.			Approved	Most recent IF: 4.7; 2023 IF: 2.895
	Call Number	PLASMANT @ plasmant @c:irua:195204			Serial	7237
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	Author	Andersen, Ja.; Holm, Mc.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Plasma-catalytic ammonia synthesis in a dielectric barrier discharge reactor: A combined experimental study and kinetic modeling			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	457	Issue		Pages	141294
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-catalytic ammonia synthesis in a dielectric barrier discharge reactor has emerged as a possible route for electrification of nitrogen fixation. In this study, we use a combination of experiments and a plasma kinetic model to investigate the ammonia synthesis from N2 and H2, both with and without a solid packing material in the plasma zone. The effect of plasma power, feed flow rate, N2:H2 feed ratio, gas residence time, temperature, and packing material (MgAl2O4 alone or impregnated with Co or Ru) on the ammonia synthesis rate were examined in the experiments. The kinetic model was employed to improve our understanding of the ammonia formation pathways and identify possible changes in these pathways when altering the N2:H2 feed ratio. A higher NH3 synthesis rate was achieved when increasing the feed flow rate, as well as when increasing the gas tem-perature from 100 to 200 ◦C when a packing material was present in the plasma. At the elevated temperature of 200 ◦C, an optimum in the NH3 synthesis rate was observed at an equimolar feed ratio (N2:H2 =1:1) for the plasma alone and MgAl2O4, while a N2-rich feed was favored for Ru/MgAl2O4 and Co/MgAl2O4. The optimum in the synthesis rate with the N2-rich feed, where high energy electrons are more likely to collide with N2, suggests that the rate-limiting step is the dissociation of N2 in the gas phase. This is supported by the kinetic model when packing material was used. However, for the plasma alone, the model found that the N2 dissociation is only rate limiting in H2-rich feeds, whereas the limited access to H in N2-rich feeds makes the hydrogenation of N species limiting.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001058978000001	Publication Date	2023-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes	We thank Topsoe A/S for providing the catalytic materials used in the study, the research group PLASMANT (University of Antwerp) for sharing their plasma kinetic model and allocating time on their cluster for the calculations, and the Department of Chemical and Biochemical Engineering (Technical University of Denmark) for funding the project.			Approved	Most recent IF: 15.1; 2023 IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:195877			Serial	7234
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	Author	Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	397	Issue		Pages	125519
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a ﬁxed plasma power of 45 W. The eﬀect of diﬀerent catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy eﬃciency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical ﬂow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identiﬁed in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000542296100011	Publication Date	2020-05-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access
	Notes	Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project.			Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:170613			Serial	6406
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	Author	Anastasiou, I.; Van Velthoven, N.; Tomarelli, E.; Lombi, A.; Lanari, D.; Liu, P.; Bals, S.; De Vos, D.E.; Vaccaro, L.
	Title	C2-H arylation of indoles catalyzed by palladium-containing metal-organic-framework in γ-valerolactone			Type	A1 Journal article
	Year	2020	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	13	Issue	10	Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	An efficient and selective procedure was developed for the direct C2-H arylation of indoles using a Pd-loaded metal-organic framework (MOF) as a heterogeneous catalyst and the nontoxic biomass-derived solvent gamma-valerolactone (GVL) as a reaction medium. The developed method allows for excellent yields and C-2 selectivity to be achieved and tolerates various substituents on the indole scaffold. The established conditions ensure the stability of the catalyst as well as recoverability, reusability, and low metal leaching into the solution.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000520285700001	Publication Date	2020-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited	22	Open Access	Not_Open_Access
	Notes	; The research leading to these results has received funding from the NMBP-01-2016 Programme of the European Union's Horizon 2020 Framework Programme H2020/2014-2020/under grant agreement no [720996]. The Universit degli Studi di Perugia and MIUR are acknowledged for financial support to the project AMIS, through the program “Dipartimenti di Eccellenza -2018-2022”. The XAS experiments were performed on beamline BM26A at the European Synchrotron Radiation Facility (ESRF), Grenoble (France). We are grateful to D. Banerjee at the ESRF for providing assistance in using beamline BM26A. Niels Van Velthoven and Dirk E. De Vos also thank FWO for funding. ;			Approved	Most recent IF: 8.4; 2020 IF: 7.226
	Call Number	UA @ admin @ c:irua:167678			Serial	6465
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	Author	Anaf, W.; Trashin, S.; Schalm, O.; van Dorp, D.; Janssens, K.; De Wael, K.
	Title	Electrochemical photodegradation study of semiconductor pigments : influence of environmental parameters			Type	A1 Journal article
	Year	2014	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	86	Issue	19	Pages	9742-9748
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
	Abstract	Chemical transformations in paintings often induce discolorations, disturbing the appearance of the image. For an appropriate conservation of such valuable and irreplaceable heritage objects, it is important to have a good know-how on the degradation processes of the (historical) materials: which pigments have been discolored, what are the responsible processes, and which (environmental) conditions have the highest impact on the pigment degradation and should be mitigated. Pigment degradation is already widely studied, either by analyzing historical samples or by accelerated weathering experiments on dummies. However, in historic samples several processes may have taken place, increasing the complexity of the current state, while aging experiments are time-consuming due to the often extended aging period. An alternative method is proposed for a fast monitoring of degradation processes of semiconductor pigments, using an electrochemical setup mimicking the real environment and allowing the identification of harmful environmental parameters for each pigment. Examples are given for the pigments cadmium yellow (CdS) and vermilion (α-HgS).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000343017100058	Publication Date	2014-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	18	Open Access
	Notes	; ;			Approved	Most recent IF: 6.32; 2014 IF: 5.636
	Call Number	UA @ admin @ c:irua:118834			Serial	5593
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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	Anaf, W.; Horemans, B.; Van Grieken, R.; De Wael, K.
	Title	Chemical boundary conditions for the classification of aerosol particles using computer controlled electron probe microanalysis			Type	A1 Journal article
	Year	2012	Publication	Talanta : the international journal of pure and applied analytical chemistry	Abbreviated Journal	Talanta
	Volume	101	Issue		Pages	420-427
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A method for the classification of individual aerosol particles using computer controlled electron probe microanalysis is presented. It is based on chemical boundary conditions (CBC) and enables quick and easy processing of a large set of elemental concentration data (mass%), derived from the X-ray spectra of individual particles. The particles are first classified into five major classes (sea salt related, secondary inorganic, minerals, iron-rich and carbonaceous), after which advanced data mining can be performed by examining the elemental composition of particles within each class into more detail (e.g., by ternary diagrams). The CBC method is validated and evaluated by comparing its results with the output obtained with hierarchical cluster analysis (HCA) for well-known standard particles as well as real aerosol particles collected with a cascade impactor. The CBC method gives reliable results and has a major advantage compared to HCA. CBC is based on boundary conditions that are derived from chemical logical thinking and does not require a translation of a mathematical algorithm output as does HCA. Therefore, the CBC method is more objective and enables comparison between samples without intermediate steps.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000313084400061	Publication Date	2012-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-9140; 1873-3573	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.162	Times cited	3	Open Access
	Notes	; ;			Approved	Most recent IF: 4.162; 2012 IF: 3.498
	Call Number	UA @ admin @ c:irua:101336			Serial	5511
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	Author	Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The role of the V_Zn-N_O-H complex in the p-type conductivity in ZnO			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	5485-5489
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000349616400080	Publication Date	2015-01-20
	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	4.123	Times cited	20	Open Access
	Notes	FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	c:irua:123218			Serial	3592
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	Author	Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D.
	Title	Graphane- and fluorographene-based quantum dots			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	31	Pages	16242-16247
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000323082300046	Publication Date	2013-07-15
	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	14	Open Access
	Notes	FWO; GOW; Hercules			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109457			Serial	1367
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	Author	Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The origin of p-type conductivity in ZnM₂O₄ (M = Co, Rh, Ir) spinels			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	16	Issue	6	Pages	2588-2596
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000329926700040	Publication Date	2013-12-03
	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	4.123	Times cited	47	Open Access
	Notes	Fwo; Goa; Hercules			Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:114829			Serial	2525
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	Author	Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C.
	Title	Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	23231-23237
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362702100054	Publication Date	2015-09-14
	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	134	Open Access
	Notes	M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation.			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:129418			Serial	4035
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	Author	Alvarez-Martin, A.; Quanico, J.; Scovacricchi, T.; Avranovich Clerici, E.; Baggerman, G.; Janssens, K.
	Title	Chemical mapping of the degradation of geranium lake in paint cross sections by MALDI-MSI			Type	A1 Journal article
	Year	2023	Publication	Analytical chemistry	Abbreviated Journal
	Volume	95	Issue	49	Pages	18215-18223
	Keywords	A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS); Ecosphere
	Abstract	Matrix assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI) has become a powerful method to extract spatially resolved chemical information in complex materials. This study provides the first use of MALDI-MSI to define spatial–temporal changes in oil paints. Due to the highly heterogeneous nature of oil paints, the sample preparation had to be optimized to prevent molecules from delocalizing. Here, we present a new protocol for the layer-specific analysis of oil paint cross sections achieving a lateral resolution of 10 μm and without losing ionization efficiency due to topographic effects. The efficacy of this method was investigated in oil paint samples containing a mixture of two historic organic pigments, geranium lake and lead white, a mixture often employed in the work of painter Vincent Van Gogh. This methodology not only allows for spatial visualization of the molecules responsible for the pink hue of the paint but also helps to elucidate the chemical changes behind the discoloration of paintings with this composition. The results demonstrate that this approach provides valuable molecular compositional information about the degradation pathways of pigments in specific paint layers and their interaction with the binding medium and other paint components and with light over time. Since a spatial correlation between molecular species and the visual pattern of the discoloration pattern can be made, we expect that mass spectrometry imaging will become highly relevant in future degradation studies of many more historical pigments and paints.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001142876000001	Publication Date	2023-11-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 7.4; 2023 IF: 6.32
	Call Number	UA @ admin @ c:irua:201644			Serial	9007
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	Author	Alvarez-Martin, A.; Newsome, G.A.; Janssens, K.
	Title	High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments			Type	A1 Journal article
	Year	2021	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
	Volume	93	Issue	44	Pages	14851-14858
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000718171600037	Publication Date	2021-10-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:182347			Serial	8038
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	Author	Alvarez-Martin, A.; Kavich, G.
	Title	SPME-GC–MS for the off-gassing analysis of a complex museum object			Type	A1 Journal article
	Year	2021	Publication	Microchemical Journal	Abbreviated Journal	Microchem J
	Volume	167	Issue		Pages	106276
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	The identification of volatile organic compounds (VOCs) emitted by a complex museum object, composed of materials of different nature, has been optimized by solid-phase microextraction coupled to gas chromatography-mass spectrometry (SPME-GC–MS). The performance of two fiber coatings and four sampling times were tested and compared in order to define the best sampling conditions. The method allowed a fair extraction of volatile and semivolatile compounds emitted naturally by the object, without any type of accelerating aging. In addition, on-fiber derivatization was applied to improve the extraction efficiency and reduce the sampling time of harmful carboxylic acids emitted by the object. The results obtained are of prime importance to show the off-gassing activity of a valuable museum object in order to take further decisions related with its storage and display conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000662640500001	Publication Date	2021-04-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.034	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.034
	Call Number	UA @ admin @ c:irua:181924			Serial	8577
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	Author	Alvarez-Martin, A.; Janssens, K.
	Title	Protecting and stimulating effect on the degradation of eosin lakes. Part 1 : lead white and cobalt blue			Type	A1 Journal article
	Year	2018	Publication	Microchemical journal	Abbreviated Journal	Microchem J
	Volume	141	Issue	141	Pages	51-63
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	An important problem encountered during the preservation of paintings and other artworks is the fading of the original colors due to exposure of the colorants to light. This fact is clearly evidenced in some of Vincent Van Gogh's paintings in which an organic red, eosin or geranium lake, is present. The identification of eosin and the characterization of its degradation products in paintings represents a challenge because of (i) the generally low concentration of the pigment remaining after an aging period of ca 100 years, (ii) the scarcity of the paint micro samples available for analysis and the difficulty of obtaining additional ones and (iii) the complexity of the degradation behavior of eosin when it is mixed with organic or inorganic pigments, binding media or varnish. This study presents an accelerated aging experiment of eosin paint models in order to understand better the discoloration process; more specifically the influence of different metals with which eosin forms complexes and of the presence of admixture pigments such as lead white and cobalt blue on the lightfastness of eosin is evaluated. Paint model samples were prepared using eosin, lead white, and cobalt blue in different mixing ratios and were characterized with several techniques before and after aging. The possible formation of intermediate molecular forms during the aging experiment and the influence of pigment ratios on the discoloration process were monitored at periodic intervals using a combination of LTV Visible and attenuated total Reflectance-Fourier transform infrared (ATR-FTIR) spectroscopies. Raman spectroscopy, scanning electron microscopy coupled to energy-dispersive X-ray analysis (SEM-EDX) and optical microscopy (OM) analyses were performed to gain information about the discoloration processes taking place within the paint models. Eosin precipitated on lead, aluminum and potassium/aluminum salts was used. These three lakes showed similar discoloration rates under light exposure. In contrast, the presence and relative abundance of the admixture pigments lead white and cobalt blue had a significant influence on the (speed of the) eosin discoloration process. The presence of lead white and cobalt blue appears to stimulate the eosin degradation. However, the cobalt blue shows less influence in the discoloration process, showing a protective effect during the first stages of the aging. This may be qualitatively explained in terms of the ability of lead white to scatter light towards eosin molecules and the absorption characteristics of cobalt blue in the green range of the electromagnetic spectrum, shielding eosin from incoming light. The color changes observed in the paint reconstructions are similar to discoloration phenomena visible in some Van Gogh paintings and can offer an explanation of the gradual discoloration process that took place over the years. These insights will be helpful to estimate the original hues color used/intended by the artist.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000439678200006	Publication Date	2018-05-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.034	Times cited	3	Open Access
	Notes	; The authors sincerely acknowledged Dr. Costanza Miliani for sharing information about the synthesis of geranium lake. The authors also acknowledged Dr. Geert van der Snickt and Gert Nuyts for the help with the aging experiments and for carrying out the SEM-EDX measurements respectively. The authors would like to acknowledge the SolarPaint project (GOA programme, Antwerp University Research Council) for financial support. ;			Approved	Most recent IF: 3.034
	Call Number	UA @ admin @ c:irua:153087			Serial	5788
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	Author	Álvarez-Martín, A.; De Winter, S.; Nuyts, G.; Hermans, J.; Janssens, K.; van der Snickt, G.
	Title	Multi-modal approach for the characterization of resin carriers in Daylight Fluorescent Pigments			Type	A1 Journal article
	Year	2020	Publication	Microchemical Journal	Abbreviated Journal	Microchem J
	Volume	159	Issue		Pages	105340
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
	Abstract	Almost seventy years after artists such as Frank Stella (1936), Andy Warhol (1928-1987), James Rosenquist (1933-2017), Herb Aach (1923-1985) and Richard Bowman (1918-2001) started to incorporate Daylight Fluorescent Pigments (DFPs) in their artworks, the extent of the conservation problems that are associated with these pigments has increased progressively. Since their first appearance on the market, their composition has constantly been improved in terms of permanency. However, conservation practices on the artworks that are used in, are complicated by the fact that the composition of DFPs is proprietary and the information provided by the manufactures is limited. To be able to propose adequate conservation strategies for artworks containing DFPs, a thorough understanding of the DFPs composition must be acquired. In contrast with previous research that concentrated on identification of the coloring dye, this paper focuses on the characterization of the resin, used as the carrier for the dye. The proposed approach, involving ATR-FTIR, SPME-GC-MS and XRF analysis, provided additional insights on the organic and inorganic components of the resin. Using this approach, we investigated historical DFPs and new formulations, as well as different series from the main manufacturing companies (DayGlo, Swada, Radiant Color and Kremer) in order to obtain a full characterization of DFPs used by the artists along the years. First, the initial PCA-assisted ATR-FTIR spectroscopy allowed for an efficient classification of the main monomers in the resin polymer. Next, a further distinction was made by mass spectrometry and XRF which were optimized to allow a more specific classification of the resin and for detection of additives. In this paper we show the potential of SPME-GC-MS, never applied for the characterization of artistic materials, at present undervalued for heritage science purposes. We anticipate that this information will be highly relevant in the future stability studies and for defining (preventive) conservation strategies of fluorescent artworks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000598761400009	Publication Date	2020-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.8	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.8; 2020 IF: 3.034
	Call Number	UA @ admin @ c:irua:175083			Serial	8286
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	Author	Alvarez-Martin, A.; Cleland, T.P.; Kavich, G.M.; Janssens, K.; Newsome, G.A.
	Title	Rapid evaluation of the debromination mechanism of eosin in oil paint by direct analysis in real time and direct infusion-electrospray ionization mass spectrometry			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	16	Pages	10856-10863
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Eosin is a synthetic organic colorant prone to fading under the influence of light. On the basis of the growing interest in the understanding of the discoloration mechanism of eosin-based lakes, this study compares the ability of two ultrafast and ultrasensitive mass spectrometry techniques to detect eosin derivatives in complex matrices, such as oil media without the use of conventional separation columns or additional sample preparation protocols. Direct analysis in real time mass spectrometry (DART-MS) and direct infusion electrospray ionization mass spectrometry (DI-ESI-MS) were used to characterize the degradation pathway of eosin in oil media. The analysis protocols developed in this study are applied to discern the degradation mechanism of the lake pigment eosin (comprising the molecule per se complexed to an inorganic substrate) dispersed in linseed oil to create an oil paint. The analysis of oil paints by high resolution MS without an extraction methodology that modifies the system chemistry allowed us to identify the degradation forms without causing any additional fragmentation. Both techniques revealed the primary photodegradation pathway of eosin in linseed oil, and DI-ESI-MS provided additional information on the native conformation of the lake.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000482545300069	Publication Date	2019-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	3	Open Access
	Notes	; The authors would like to acknowledge the SolarPaint project (GOA program, Antwerp University Research Council) and Smithsonian Institution for financial support. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:162879			Serial	5800
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	Author	Altantzis, T.; Yang, Z.; Bals, S.; Van Tendeloo, G.; Pileni, M.-P.
	Title	Thermal Stability of CoAu₁₃Binary Nanoparticle Superlattices under the Electron Beam			Type	A1 Journal article
	Year	2016	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	28	Issue	28	Pages	716-719
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	One primary goal of self-assembly in nanoscale regime is to implement multifunctional binary nanoparticle superlattices into practical use. In the last decade, considerable effort has been put into the fabrication of binary nanoparticle superlattices with controllable structure and stoichiometry. However, limited effort has been made in order to improve the stability of these binary nanoparticle superlattices, which is a prerequisite for their potential application. In this work, we demonstrate that the carbon deposition from specimen contamination can play an auxiliary role during the heat treatment of binary nanoparticle superlattices. With the in-situ carbon matrix formation, the thermal stability of CoAu 13 binary nanoparticle superlattices is unambiguously enhanced.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370112200007	Publication Date	2016-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	10	Open Access	OpenAccess
	Notes	The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by theEuropean Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 262348 ESMI). S.B. acknowledges funding from ERC Starting Grant COLOURATOMS (335078).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 9.466
	Call Number	c:irua:131908			Serial	4040
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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	Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D.
	Title	Some properties of a model liquid of C60 buckyballs			Type	A1 Journal article
	Year	2002	Publication	Physics And Chemistry Of Liquids	Abbreviated Journal	Phys Chem Liq
	Volume	40	Issue		Pages	457
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000178012900008	Publication Date	2004-04-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104;1029-0451;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.145	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.145; 2002 IF: 0.533
	Call Number	UA @ lucian @ c:irua:41407			Serial	3055
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	Author	Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M.
	Title	Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap			Type	A1 Journal article
	Year	2021	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000737988100001	Publication Date	2021-12-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.353	Times cited	7	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:184725			Serial	6987
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	Author	Ali, S.; Myasnichenko, V.S.; Neyts, E.C.
	Title	Size-dependent strain and surface energies of gold nanoclusters			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	792-800
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000369480600017	Publication Date	2015-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	37	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:131626			Serial	4243
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	Author	Alfeld, M.; Wahabzada, M.; Bauckhage, C.; Kersting, K.; van der Snickt, G.; Noble, P.; Janssens, K.; Wellenreuther, G.; Falkenberg, G.
	Title	Simplex Volume Maximization (SiVM): a matrix factorization algorithm with non-negative constrains and low computing demands for the interpretation of full spectral X-ray fluorescence imaging data			Type	A1 Journal article
	Year	2017	Publication	Microchemical journal	Abbreviated Journal	Microchem J
	Volume	132	Issue		Pages	179-184
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Technological progress allows for an ever-faster acquisition of hyperspectral data, challenging the users to keep up with interpreting the recorded data. Matrix factorization, the representation of data sets by bases (or loads) and coefficient (or score) images is long used to support the interpretation of complex data sets. We propose in this publication Simplex Volume Maximization (SiVM) for the analysis of X-ray fluorescence (XRF) imaging data sets. SiVM selects archetypical data points that represents the data set and thus provides easily understandable bases, preserves the non-negative character of XRF data sets and has low demands concerning computing resources. We apply SiVM on an XRF data set of Hans Memling's Portrait of a man from the Lespinette family from the collection of the Mauritshuis (The Hague, NL) and discuss capabilities and shortcomings of SiVM. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000399845700026	Publication Date	2017-02-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.034	Times cited	8	Open Access
	Notes	; The German Federal Ministry of Education and Research (BMBF) is acknowledged for the financial support (Verbundprojekt 05K2012 POISSON: Fortschrittliche Faktorenanalyse ffir Poisson-verteilte Daten). ;			Approved	Most recent IF: 3.034
	Call Number	UA @ admin @ c:irua:152647			Serial	5830
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	Author	Alekseeva, A.M.; Abakumov, A.M.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.
	Title	Synthesis and crystal structure of the Sr₂MnGa(O,F)₆ oxyfluorides			Type	A1 Journal article
	Year	2004	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	177	Issue		Pages	731-738
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000220513000016	Publication Date	2003-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 2.299; 2004 IF: 1.815
	Call Number	UA @ lucian @ c:irua:43874			Serial	3431
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	Author	Alekseeva, A.M.; Abakumov, A.M.; Leither-Jasper, A.; Schnelle, W.; Prots, Y.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
	Title	Spatial separation of covalent, ionic, and metallic interactions in Mg₁₁Rh₁₈B₈ and Mg₃Rh₅B₃			Type	A1 Journal article
	Year	2013	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	19	Issue	52	Pages	17860-17870
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The crystal structures of Mg11Rh18B8 and Mg3Rh5B3 have been investigated by using single-crystal X-ray diffraction. Mg11Rh18B8: space group P4/mbm; a=17.9949(7), c=2.9271(1)angstrom; Z=2. Mg3Rh5B3: space group Pmma; a=8.450(2), b=2.8644(6), c=11.602(2)angstrom; Z=2. Both crystal structures are characterized by trigonal prismatic coordination of the boron atoms by rhodium atoms. The [BRh6] trigonal prisms form arrangements with different connectivity patterns. Analysis of the chemical bonding by means of the electron-localizability/electron-density approach reveals covalent BRh interactions in these arrangements and the formation of BRh polyanions. The magnesium atoms that are located inside the polyanions interact ionically with their environment, whereas, in the structure parts, which are mainly formed by Mg and Rh atoms, multicenter (metallic) interactions are observed. Diamagnetic behavior and metallic electron transport of the Mg11Rh18B8 and Mg3Rh5B3 phases are in agreement with the bonding picture and the band structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000328531000028	Publication Date	2013-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 5.317; 2013 IF: 5.696
	Call Number	UA @ lucian @ c:irua:113697			Serial	3064
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	Author	Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
	Title	Mg₈Rh₄B: a new type of boron stabilized Ti₂Ni structure			Type	A1 Journal article
	Year	2006	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	179	Issue	9	Pages	2751-2761
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000240157400004	Publication Date	2006-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 2.299; 2006 IF: 2.107
	Call Number	UA @ lucian @ c:irua:60810			Serial	3544
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	Author	Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
	Title	Mg_1-xRhB, a new boridometallide with 2D polyanion			Type	A1 Journal article
	Year	2005	Publication	Zeitschrift für anorganische und allgemeine Chemie	Abbreviated Journal	Z Anorg Allg Chem
	Volume	631	Issue	6/7	Pages	1047-1054
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Leipzig	Editor
	Language		Wos	000228931900010	Publication Date	2005-04-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0044-2313;1521-3749;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.144	Times cited	13	Open Access
	Notes	Iap V-1			Approved	Most recent IF: 1.144; 2005 IF: 1.202
	Call Number	UA @ lucian @ c:irua:52374			Serial	3543
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