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	Author	Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H.
	Title	A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties			Type	A1 Journal article
	Year	2021	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	118	Issue	20	Pages	203103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000691329900002	Publication Date	2021-05-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:181725			Serial	6980
Permanent link to this record



	Author	Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M.
	Title	Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures			Type	A1 Journal article
	Year	2021	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	118	Issue	14	Pages	143102
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000637703700001	Publication Date	2021-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:177731			Serial	6985
Permanent link to this record



	Author	Bigiani, L.; Barreca, D.; Gasparotto, A.; Andreu, T.; Verbeeck, J.; Sada, C.; Modin, E.; Lebedev, O.I.; Morante, J.R.; Maccato, C.
	Title	Selective anodes for seawater splitting via functionalization of manganese oxides by a plasma-assisted process			Type	A1 Journal article
	Year	2021	Publication	Applied Catalysis B-Environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	284	Issue		Pages	119684
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The electrolysis of seawater, a significantly more abundant natural reservoir than freshwater, stands as a promising alternative for sustainable hydrogen production, provided that the competitive chloride electro-oxidation is minimized. Herein, we propose an original material combination to selectively trigger oxygen evolution from seawater at expenses of chlorine generation. The target systems, based on MnO2 or Mn2O3 decorated with Fe2O3 or Co3O4, are fabricated by plasma enhanced-chemical vapor deposition of manganese oxides, functionalization with Fe2O3 and Co3O4 by sputtering, and annealing in air/Ar to obtain Mn(IV)/Mn(III) oxides. Among the various options, MnO2 decorated with Co3O4 yields the best performances in alkaline seawater splitting, with an outstanding Tafel slope of approximate to 40 mV x dec(-1) and an overpotential of 450 mV, enabling to rule out chlorine evolution. These attractive performances, resulting from the synergistic contribution of catalytic and electronic effects, open the door to low-cost hydrogen generation from seawater under real-world conditions, paving the way to eventual large-scale applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000623591500008	Publication Date	2020-11-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	67	Open Access	OpenAccess
	Notes	The authors thank Padova University (DOR 2017–2020 and P-DiSC #03BIRD2018-UNIPD OXYGENA projects), as well as the INSTM Consortium (INSTMPD004 – NETTUNO project) and AMGA Foundation (Mn4Energy project), for financial support. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. J.V. acknowledges funding from a GOA project 'Solarpaint' (University of Antwerp) and from the EU-H2020 programme (grant agreement No. 823717 – ESTEEM3). J.R.M. and T.A. acknowledge Generalitat de Catalunya for financial support through the CERCA Programme, 27 M2E (2017SGR1246) and by ERDEF-MINECO coordinated projects ENE2017-85087-C3 and ENE2016-80788-C5-5-R. Thanks are also due to Proff. Gloria Tabacchi and Ettore Fois (Department of Science and High Technology, Insubria University, Como, Italy) for valuable discussions and support. Dr. Daniele Valbusa, Dr. Gianluca Corrò, Dr. Andrea Gallo and Dr. Dileep Khrishnan are gratefully acknowledged for helpful technical assistance.			Approved	Most recent IF: 9.446
	Call Number	UA @ admin @ c:irua:176718			Serial	6733
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	Author	Fu, Y.; Ding, L.; Singleton, M.L.; Idrissi, H.; Hermans, S.
	Title	Synergistic effects altering reaction pathways : the case of glucose hydrogenation over Fe-Ni catalysts			Type	A1 Journal article
	Year	2021	Publication	Applied Catalysis B-Environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	288	Issue		Pages	119997
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Carbon black (CB) supported Ni, Fe, or Fe-Ni alloy catalysts were synthesized by sol-gel to elucidate the reaction pathways over each catalyst, as well as synergistic effects in glucose to sorbitol hydrogenation. The bimetallic materials presented small and alloyed nanoparticles that were richer in reduced metallic sites at the surface than their monometallic counterparts. Glucose isomerization to fructose was favoured over Fe/CB, while glucose hydrogenation to sorbitol is the dominating pathway over Ni/CB catalyst. By contrast, sorbitol production was promoted and undesired isomerization was suppressed when Fe and Ni formed a nanoalloy. In addition, the alloy catalyst presented better stability than the corresponding monometallic catalyst. A comparison with a mechanical mixture of Fe/CB and Ni/CB monometallic catalysts demonstrated the synergy at the nanoscale in the alloy. By comparing different Fe:Ni ratios, the 1:1 formulation was identified as the best compromise to achieve a high activity while maintaining high sorbitol selectivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000632996500002	Publication Date	2021-02-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 9.446
	Call Number	UA @ admin @ c:irua:177621			Serial	6789
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	Author	Yi, Y.; Li, S.; Cui, Z.; Hao, Y.; Zhang, Y.; Wang, L.; Liu, P.; Tu, X.; Xu, X.; Guo, H.; Bogaerts, A.
	Title	Selective oxidation of CH4 to CH3OH through plasma catalysis: Insights from catalyst characterization and chemical kinetics modelling			Type	A1 Journal Article;Methane conversion
	Year	2021	Publication	Applied Catalysis B-Environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	296	Issue		Pages	120384
	Keywords	A1 Journal Article;Methane conversion; Plasma catalysis; Selective oxidation; Methanol synthesis; Plasma chemistry; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The selective oxidation of methane to methanol (SOMTM) by molecular oxygen is a holy grail in catalytic chemistry and remains a challenge in chemical industry. We perform SOMTM in a CH4/O2 plasma, at low temperature and atmospheric pressure, promoted by Ni-based catalysts, reaching 81 % liquid oxygenates selectivity and 50 % CH3OH selectivity, with an excellent catalytic stability. Chemical kinetics modelling shows that CH3OH in the plasma is mainly produced through radical reactions, i.e., CH4 + O(1D) → CH3O + H, followed by CH3O + H + M→ CH3OH + M and CH3O + HCO → CH3OH + CO. The catalyst characterization shows that the improved production of CH3OH is attributed to abundant chemisorbed oxygen species, originating from highly dispersed NiO phase with strong oxide support interaction with γ-Al2O3, which are capable of promoting CH3OH formation through E-R reactions and activating H2O molecules to facilitate CH3OH desorption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000706860000003	Publication Date	2021-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited		Open Access	OpenAccess
	Notes	National Natural Science Foundation of China; PetroChina Innovation Foundation; We acknowledge financial support from the PetroChina Innovation Foundation [grant ID: 2018D-5007-0501], the Young Star Project of Dalian Science and Technology Bureau [grant ID: 2019RQ042], the National Natural Science Foundation of China [grant ID: 21503032] and the TOP research project of the Research Fund of the University of Antwerp [grant ID: 32249].			Approved	Most recent IF: 9.446
	Call Number	PLASMANT @ plasmant @c:irua:178816			Serial	6793
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	Author	Van Hal, M.; Campos, R.; Lenaerts, S.; De Wael, K.; Verbruggen, S.W.
	Title	Gas phase photofuel cell consisting of WO₃- and TiO₂-photoanodes and an air-exposed cathode for simultaneous air purification and electricity generation			Type	A1 Journal article
	Year	2021	Publication	Applied Catalysis B-Environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	292	Issue		Pages	120204
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Research has shown the potential of photofuel cells (PFCs) for waste water treatment, enabling the (partial) recovery of the energy released from the degraded compounds as electricity. Literature on PFCs targeting air pollution on the other hand is extremely scarce. In this work an autonomously operating air purification device targeting sustainable electricity generation is presented. Knowledge on gas phase operation of PFCs was gathered by combining photocatalytic and photoelectrochemical measurements, both for TiO2 and WO3-based photocatalysts. While TiO2-based photocatalysts performed better in direct photocatalytic experiments, they were outperformed by WO3-based photoanodes in all-gas-phase PFC operation. Not only do WO3-based photocatalysts generate the highest steady state photocurrent, they also achieved the highest fuel-to-electricity conversion (>65 %). The discrepancies between gas phase photocatalytic and photoelectrochemical processes highlight the difference in driving material properties. This study serves as a proof-of-concept towards development of an autonomous, low-cost and widely applicable waste gas-to-electricity PFC device.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000663216500001	Publication Date	2021-04-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.446
	Call Number	UA @ admin @ c:irua:177075			Serial	7989
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	Author	Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Blom, F.; Verbeeck, J.; Koster, G.; Houwman, E.P.; Rijnders, G.
	Title	Interface degradation and field screening mechanism behind bipolar-cycling fatigue in ferroelectric capacitors			Type	A1 Journal article
	Year	2021	Publication	Apl Materials	Abbreviated Journal	Apl Mater
	Volume	9	Issue	2	Pages	021113
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Polarization fatigue, i.e., the loss of polarization of ferroelectric capacitors upon field cycling, has been widely discussed as an interface related effect. However, mechanism(s) behind the development of fatigue have not been fully identified. Here, we study the fatigue mechanisms in Pt/PbZr0.52Ti0.48O3/SrRuO3 (Pt/PZT/SRO) capacitors in which all layers are fabricated by pulsed laser deposition without breaking the vacuum. With scanning transmission electron microscopy, we observed that in the fatigued capacitor, the Pt/PZT interface becomes structurally degraded, forming a 5 nm-10 nm thick non-ferroelectric layer of crystalline ZrO2 and diffused Pt grains. We then found that the fatigued capacitors can regain the full initial polarization switching if the externally applied field is increased to at least 10 times the switching field of the pristine capacitor. These findings suggest that polarization fatigue is driven by a two-step mechanism. First, the transient depolarization field that repeatedly appears during the domain switching under field cycling causes decomposition of the metal/ferroelectric interface, resulting in a non-ferroelectric degraded layer. Second, this interfacial non-ferroelectric layer screens the external applied field causing an increase in the coercive field beyond the usually applied maximum field and consequently suppresses the polarization switching in the cycled capacitor. Our work clearly confirms the key role of the electrode/ferroelectric interface in the endurance of ferroelectric-based devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000630052100006	Publication Date	2021-02-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-532x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.335	Times cited	5	Open Access	OpenAccess
	Notes	This work was supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. N.G. and J.V. acknowledge funding from the GOA project “Solarpaint” of the University of Antwerp. This work has also received funding from the European Union's Horizon 2020 research and innovation program under Grant No. 823717-ESTEEM3. We acknowledge D. Chezganov for his useful insights.			Approved	Most recent IF: 4.335
	Call Number	UA @ admin @ c:irua:177663			Serial	6783
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	Author	Sebhatu, K.T.; Taheri, F.; Berhanu, T.; Maertens, M.; Van Passel, S.; D'Haese, M.
	Title	Beyond focus : exploring variability of service provision of agricultural cooperatives			Type	A1 Journal article
	Year	2021	Publication	Annals of public and cooperative economics	Abbreviated Journal
	Volume	92	Issue	2	Pages	207-231
	Keywords	A1 Journal article; Economics; Engineering Management (ENM)
	Abstract	The wide array of services provided by agricultural cooperatives for their members is often not considered in academic studies. Addressing this gap in the literature, our paper explores the wide array of services provided by agricultural cooperatives and how these extend beyond those they were initially intended to provide. We study the extent and characteristics of service portfolios from 511 agricultural cooperatives in the Tigray region of Ethiopia. Results from two-limit Tobit models confirm that government and NGO-initiated cooperatives have a wide service portfolio compared to member-initiated cooperatives. In many of the studied cooperatives, the services they provide and their portfolios are more diverse than expected. Cooperatives seem to go beyond their focal areas of intervention. Also, those cooperatives that are more outward-oriented and where the chair has contact with other cooperatives or businesses, have a wider service portfolio. These results may help to explain the mixed findings on the impact of cooperative membership.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000583855500001	Publication Date	2020-10-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1370-4788; 1467-8292	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:173574			Serial	6916
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	Author	Freund, R.; Canossa, S.; Cohen, S.M.; Yan, W.; Deng, H.; Guillerm, V.; Eddaoudi, M.; Madden, D.G.; Fairen-Jimenez, D.; Lyu, H.; Macreadie, L.K.; Ji, Z.; Zhang, Y.; Wang, B.; Haase, F.; Wöll, C.; Zaremba, O.; Andreo, J.; Wuttke, S.; Diercks, C.S.
	Title	25 years of Reticular Chemistry			Type	A1 Journal article
	Year	2021	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
	Volume		Issue		Pages	anie.202101644
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	At its core, reticular chemistry has translated the precision and expertise of organic and inorganic synthesis to the solid state. While initial excitement over metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) was undoubtedly fueled by their unprecedented porosity and surface areas, the most profound scientific innovation of the field has been the elaboration of design strategies for the synthesis of extended crystalline solids through strong directional bonds. In this contribution we highlight the different classes of reticular materials that have been developed, how these frameworks can be functionalized and how complexity can be introduced into their backbones. Finally, we show how the structural control over these materials is being extended from the molecular scale to their crystal morphology and shape on the nanoscale, all the way to their shaping on the bulk scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000672037800001	Publication Date	2021-03-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11.994
	Call Number	EMAT @ emat @c:irua:177778			Serial	6743
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	Author	Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K.
	Title	Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh			Type	A1 Journal article
	Year	2021	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
	Volume	60	Issue	42	Pages	22753-22760
	Keywords	A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000694015700001	Publication Date	2021-06-24
	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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11.994
	Call Number	UA @ admin @ c:irua:179989			Serial	8291
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	Author	Aghaei, M.; Bogaerts, A.
	Title	Flowing Atmospheric Pressure Afterglow for Ambient Ionization: Reaction Pathways Revealed by Modeling			Type	A1 Journal article
	Year	2021	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
	Volume	93	Issue	17	Pages	6620-6628
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We describe the plasma chemistry in a helium ﬂowing atmospheric pressure afterglow (FAPA) used for analytical spectrometry, by means of a quasione-dimensional (1D) plasma chemical kinetics model. We study the eﬀect of typical impurities present in the feed gas, as well as the afterglow in ambient humid air. The model provides the species density proﬁles in the discharge and afterglow regions and the chemical pathways. We demonstrate that H, N, and O atoms are formed in the discharge region, while the dominant reactive neutral species in the afterglow are O3 and NO. He* and He2* are responsible for Penning ionization of O2, N2, H2O, H2, and N, and especially O and H atoms. Besides, He2+ also contributes to ionization of N2, O2, H2O, and O through charge transfer reactions. From the pool of ions created in the discharge, NO+ and (H2O)3H+ are the dominant ions in the afterglow. Moreover, negatively charged clusters, such as NO3H2O− and NO2H2O−, are formed and their pathway is discussed as well. Our model predictions are in line with earlier observations in the literature about the important reagent ions and provide a comprehensive overview of the underlying pathways. The model explains in detail why helium provides a high analytical sensitivity because of high reagent ion formation by both Penning ionization and charge transfer. Such insights are very valuable for improving the analytical performance of this (and other) ambient desorption/ionization source(s).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000648505900008	Publication Date	2021-05-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 6713 ; The authors gratefully acknowledge ﬁnancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO) grant number 6713. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the UA. The authors also thank J. T. Shelley for providing experimental data for the gas velocity behind the anode disk and before the mass spectrometer interface, to validate our model.			Approved	Most recent IF: 6.32
	Call Number	PLASMANT @ plasmant @c:irua:178126			Serial	6762
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	Author	Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K.
	Title	Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis			Type	A1 Journal article
	Year	2021	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
	Volume	93	Issue	4	Pages	2394-2402
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
	Abstract	The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000618089100063	Publication Date	2021-01-04
	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	Not_Open_Access
	Notes				Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:176206			Serial	7864
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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
Permanent link to this record



	Author	Trashin, S.; Morales-Yánez, F.; Thiruvottriyur Shanmugam, S.; Paredis, L.; Carrión, E.N.; Sariego, I.; Muyldermans, S.; Polman, K.; Gorun, S.M.; De Wael, K.
	Title	Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling			Type	A1 Journal article
	Year	2021	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
	Volume	93	Issue	40	Pages	13606-13614
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000708550500025	Publication Date	2021-09-29
	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:181795			Serial	8290
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	Author	Dillen, A.; Vandezande, W.; Daems, D.; Lammertyn, J.
	Title	Unraveling the effect of the aptamer complementary element on the performance of duplexed aptamers : a thermodynamic study			Type	A1 Journal article
	Year	2021	Publication	Analytical And Bioanalytical Chemistry	Abbreviated Journal	Anal Bioanal Chem
	Volume	413	Issue	19	Pages	4739-4750
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Duplexed aptamers (DAs) are widespread aptasensor formats that simultaneously recognize and signal the concentration of target molecules. They are composed of an aptamer and aptamer complementary element (ACE) which consists of a short oligonucleotide that partially inhibits the aptamer sequence. Although the design principles to engineer DAs are straightforward, the tailored development of DAs for a particular target is currently based on trial and error due to limited knowledge of how the ACE sequence affects the final performance of DA biosensors. Therefore, we have established a thermodynamic model describing the influence of the ACE on the performance of DAs applied in equilibrium assays and demonstrated that this relationship can be described by the binding strength between the aptamer and ACE. To validate our theoretical findings, the model was applied to the 29-mer anti-thrombin aptamer as a case study, and an experimental relation between the aptamer-ACE binding strength and performance of DAs was established. The obtained results indicated that our proposed model could accurately describe the effect of the ACE sequence on the performance of the established DAs for thrombin detection, applied for equilibrium assays. Furthermore, to characterize the binding strength between the aptamer and ACEs evaluated in this work, a set of fitting equations was derived which enables thermodynamic characterization of DNA-based interactions through thermal denaturation experiments, thereby overcoming the limitations of current predictive software and chemical denaturation experiments. Altogether, this work encourages the development, characterization, and use of DAs in the field of biosensing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000659366300001	Publication Date	2021-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1618-2642; 1618-2650	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.431	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.431
	Call Number	UA @ admin @ c:irua:179163			Serial	8713
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	Author	Daems, E.; Moro, G.; Berghmans, H.; Moretto, L.M.; Dewilde, S.; Angelini, A.; Sobott, F.; De Wael, K.
	Title	Native mass spectrometry for the design and selection of protein bioreceptors for perfluorinated compounds			Type	A1 Journal article
	Year	2021	Publication	Analyst	Abbreviated Journal	Analyst
	Volume	146	Issue	6	Pages	2065-2073
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Biosensing platforms are answering the increasing demand for analytical tools for environmental monitoring of small molecules, such as per- and polyfluoroalkyl substances (PFAS). By transferring toxicological findings in bioreceptor design we can develop innovative pathways for biosensor design. Indeed, toxicological studies provide fundamental information about PFAS-biomolecule complexes that can help evaluate the applicability of the latter as bioreceptors. The toolbox of native mass spectrometry (MS) can support this evaluation, as shown by the two case studies reported in this work. The analysis of model proteins’ (i.e. albumin, haemoglobin, cytochrome c and neuroglobin) interactions with well-known PFAS, such as perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), demonstrated the potential of this native MS screening approach. In the first case study, untreated albumin and delipidated albumin were compared in the presence and absence of PFOA confirming that the delipidation step increases albumin affinity for PFOA without affecting protein stability. In the second case study, the applicability of our methodology to identify potential bioreceptors for PFOS/PFOA was extended to other proteins. Structurally related haemoglobin and neuroglobin revealed a 1 : 1 complex, whereas no binding was observed for cytochrome c. These studies have value as a proof-of-concept for a general application of native MS to identify bioreceptors for toxic compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000631575100031	Publication Date	2021-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2654; 1364-5528	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.885	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.885
	Call Number	UA @ admin @ c:irua:177074			Serial	8294
Permanent link to this record



	Author	Alvarez-Martin, A.; Wilcop, M.; Anderson, R.; Wendt, D.; Barden, R.; Kavich, G.M.
	Title	Investigation of volatile organic compounds in museum storage areas			Type	A1 Journal article
	Year	2021	Publication	Air Quality Atmosphere And Health	Abbreviated Journal	Air Qual Atmos Hlth
	Volume	14	Issue	11	Pages	1797-1809
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	This study investigates the complex mixture of volatile organic compounds (VOCs) released by and accumulated within a collection of historic medicinal, pharmaceutical, and cosmetic artifacts housed at the National Museum of American History (Smithsonian Institution). In recent years, staff have become concerned, both for the safety of the objects and for personnel working in the collection, about strong unremediated odors accumulating within several storage cabinets. Museum staff also wondered if non-odorous off-gassing might need remediation. Solid-phase microextraction combined with gas chromatography–mass spectrometry analysis (SPME–GC–MS) was used to identify VOCs present in the storage room housing the collection. Over 160 compounds were detected and identified overall. Among these, 49 appeared to be directly related to ingredients used in the manufacture of many collection items. The results of the study suggest that SPME–GC–MS can be a strong tool for the rapid screening of multicomponent museum collections exhibiting off-gassing problems, before the pursuit of other more tedious analytical approaches. Additionally, the study reveals valuable insight into the characteristic volatile emission of historic medicinal, pharmaceutical, and cosmetic artifacts, increasing understanding of, and decision-making for, similar collections of objects. Eventually, it is hoped that this information can be used to inform mitigation strategies for the capture and reduction of VOCs in collections storage areas.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000659058300001	Publication Date	2021-06-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1873-9318	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.184	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.184
	Call Number	UA @ admin @ c:irua:181923			Serial	8129
Permanent link to this record



	Author	Fatermans, J.; de Backer, A.; den Dekker, A.J.; Van Aert, S.
	Title	Atom column detection			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	177-214
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	By combining statistical parameter estimation and model-order selection using a Bayesian framework, the maximum a posteriori (MAP) probability rule is proposed in this chapter as an objective and quantitative method to detect atom columns from high-resolution scanning transmission electron microscopy (HRSTEM) images. The validity and usefulness of this approach is demonstrated to both simulated and experimental annular dark-field (ADF) STEM images, but also to simultaneously acquired annular bright-field (ABF) and ADF STEM image data.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177531			Serial	6775
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Atom counting			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	91-144
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high-resolution annular dark-field (ADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. We show that this method can be applied to nanocrystals of arbitrary shape, size, and atom type. The validity of the atom-counting results is confirmed by means of detailed image simulations and it is shown that the high sensitivity of our method enables us to count atoms with single atom sensitivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177529			Serial	6776
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Efficient fitting algorithm			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	73-90
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT)
	Abstract	An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic-resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighboring columns, enabling the analysis of a large field of view. To provide end-users with this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. In this chapter, this efficient algorithm is applied to three different nanostructures for which the analysis of a large field of view is required.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177528			Serial	6778
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	General conclusions and future perspectives			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	243-253
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	This chapter provides an overview of statistical and quantitative methodologies that have pushed (scanning) transmission electron microscopy ((S)TEM) toward accurate and precise measurements of unknown structure parameters for understanding the relation between the structure of a material and its properties. Hereby, statistical parameter estimation theory has extensively been used which enabled not only measuring atomic column positions, but also quantifying the number of atoms, and detecting atomic columns as accurately and precisely as possible from experimental images. As a general conclusion, it can be stated that advanced statistical techniques are ideal tools to perform quantitative electron microscopy at the atomic scale. In the future, statistical methods will continue to be developed and novel quantification procedures will open up new possibilities for studying material structures at the atomic scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177533			Serial	6781
Permanent link to this record



	Author	Fatermans, J.; de Backer, A.; den Dekker, A.J.; Van Aert, S.
	Title	Image-quality evaluation and model selection with maximum a posteriori probability			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	215-242
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	The maximum a posteriori (MAP) probability rule for atom column detection can also be used as a tool to evaluate the relation between scanning transmission electron microscopy (STEM) image quality and atom detectability. In this chapter, a new image-quality measure is proposed that correlates well with atom detectability, namely the integrated contrast-to-noise ratio (ICNR). Furthermore, the working principle of the MAP probability rule is described in detail showing a close relation to the principles of model-selection methods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177532			Serial	6782
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Introduction			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	1-28
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177525			Serial	6784
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Optimal experiment design for nanoparticle atom counting from ADF STEM images			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	145-175
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, the principles of detection theory are used to quantify the probability of error for atom counting from high-resolution scanning transmission electron microscopy (HRSTEM) images. Binary and multiple hypothesis testing have been investigated in order to determine the limits to the precision with which the number of atoms in a projected atomic column can be estimated. The probability of error has been calculated when using STEM images, scattering cross-sections or peak intensities as a criterion to count atoms. Based on this analysis, we conclude that scattering cross-sections perform almost equally well as images and perform better than peak intensities. Furthermore, the optimal STEM detector design can be derived for atom counting using the expression of the probability of error. We show that for very thin objects the low-angle annular dark-field (LAADF) regime is optimal and that for thicker objects the optimal inner detector angle increases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177530			Serial	6785
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Statistical parameter estimation theory : principles and simulation studies			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	29-72
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, the principles of statistical parameter estimation theory for a quantitative analysis of atomic-resolution electron microscopy images are introduced. Within this framework, electron microscopy images are described by a parametric statistical model. Here, parametric models are introduced for different types of electron microscopy images: reconstructed exit waves, annular dark-field (ADF) scanning transmission electron microscopy (STEM) images, and simultaneously acquired ADF and annular bright-field (ABF) STEM images. Furthermore, the Cramér-Rao lower bound (CRLB) is introduced, i.e. a theoretical lower bound on the variance of any unbiased estimator. This CRLB is used to quantify the precision of the structure parameters of interest, such as the atomic column positions and the integrated atomic column intensities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177527			Serial	6788
Permanent link to this record



	Author	Gielis, J.; Ricci, P.E.; Tavkhelidze, I.
	Title	The Möbius phenomenon in Generalized Möbius-Listing surfaces and bodies, and Arnold's Cat phenomenon			Type	A1 Journal article
	Year	2021	Publication	Advanced Studies : Euro-Tbilisi Mathematical Journal	Abbreviated Journal
	Volume	14	Issue	4	Pages	17-35
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Möbius bands have been studied extensively, mainly in topology. Generalized Möbius-Listing surfaces and bodies providing a full geometrical generalization, is a quite new field, motivated originally by solutions of boundary value problems. Analogous to cutting of the original Möbius band, for this class of surfaces and bodies, results have been obtained when cutting such bodies or surfaces. In general, cutting leads to interlinked and intertwined different surfaces or bodies, resulting in very complex systems. However, under certain conditions, the result of cutting can be a single surface or body, which reduces complexity considerably. Our research is motivated by this reduction of complexity. In the study of cutting Generalized Möbius-Listing bodies with polygons as cross section, the conditions under which a single body results, displaying the Möbius phenomenon of a one-sided body, have been determined for even and odd polygons. These conditions are based on congruence and rotational symmetry of the resulting cross sections after cutting, and on the knife cutting the origin. The Möbius phenomenon is important, since the process of cutting (or separation of zones in a GML body in general) then results in a single body, not in different, intertwined domains. In all previous works it was assumed that the cross section of the GML bodies is constant, but the main result of this paper is that it is sufficient that only one cross section on the whole GML structure meets the conditions for the Möbius phenomenon to occur. Several examples are given to illustrate this.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000774655100002	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:183081			Serial	8258
Permanent link to this record



	Author	González‐Rubio, G.; Díaz‐Núñez, P.; Albrecht, W.; Manzaneda‐González, V.; Bañares, L.; Rivera, A.; Liz‐Marzán, L.M.; Peña‐Rodríguez, O.; Bals, S.; Guerrero‐Martínez, A.
	Title	Controlled Alloying of Au@Ag Core–Shell Nanorods Induced by Femtosecond Laser Irradiation			Type	A1 Journal article
	Year	2021	Publication	Advanced Optical Materials	Abbreviated Journal	Adv Opt Mater
	Volume		Issue		Pages	2002134
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000625964300001	Publication Date	2021-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2195-1071	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.875	Times cited	10	Open Access	OpenAccess
	Notes	G.G.‐R., P.D.‐N., and W.A. contributed equally to this work. This work was funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grant Nos. RTI2018‐095844‐B‐I00, PID2019‐105325RB, and PGC2018‐096444‐B‐I00), the Madrid Regional Government (Grant Nos. P2018/NMT‐4389 and S2018/EMT‐4437), and the EUROfusion Consortium (grant ENR‐IFE19.CCFE‐01). This work was supported by COST (European Cooperation in Science and Technology) Action TUMIEE (Grant No. CA17126). S.B. and W.A. acknowledge funding from the European Research Council under the European Union's Horizon 2020 Research and Innovation Program (ERC Consolidator Grant No. 815128 – REALNANO). All the authors acknowledge funding from the European Commission (Grant No. E180900184‐EUSMI). G.G.‐R. thanks the Spanish MICIU for an FPI (Grant No. BES‐2014‐068972) fellowship. W.A. acknowledges an Individual Fellowship from the Marie Sklodowska‐Curie actions (MSCA) under the EU's Horizon 2020 Program (Grant No. 797153, SOPMEN). The facilities provided by the Center for Ultrafast Laser of Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by CESVIMA (UPM).; sygmaSB			Approved	Most recent IF: 6.875
	Call Number	EMAT @ emat @c:irua:177586			Serial	6758
Permanent link to this record



	Author	Vishwakarma, M.; Kumar, M.; Hendrickx, M.; Hadermann, J.; Singh, A.P.; Batra, Y.; Mehta, B.R.
	Title	Enhancing the hydrogen evolution properties of kesterite absorber by Si-doping in the surface of CZTS thin film			Type	A1 Journal article
	Year	2021	Publication	Advanced Materials Interfaces	Abbreviated Journal	Adv Mater Interfaces
	Volume		Issue		Pages	2002124
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this work, the effects of Si-doping in Cu2ZnSnS4 are examined computationally and experimentally. The density functional theory calculations show that an increasing concentration of Si (from x = 0 to x = 1) yields a band gap rise due to shifting of the conduction band minimum towards higher energy states in the Cu2Zn(Sn1-xSix)S-4. CZTSiS thin film prepared by co-sputtering process shows Cu2Zn(Sn1-xSix)S-4 (Si-rich) and Cu2ZnSnS4 (S-rich) kesterite phases on the surface and in the bulk of the sample, respectively. A significant change in surface electronic properties is observed in CZTSiS thin film. Si-doping in CZTS inverts the band bending at grain-boundaries from downward to upward and the Fermi level of CZTSiS shifts upward. Further, the coating of the CdS and ZnO layer improves the photocurrent to approximate to 5.57 mA cm(-2) at -0.41 V-RHE in the CZTSiS/CdS/ZnO sample, which is 2.39 times higher than that of pure CZTS. The flat band potential increases from CZTS approximate to 0.43 V-RHE to CZTSiS/CdS/ZnO approximate to 1.31 V-RHE indicating the faster carrier separation process at the electrode-electrolyte interface in the latter sample. CdS/ZnO layers over CZTSiS significantly reduce the charge transfer resistance at the semiconductor-electrolyte interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000635804900001	Publication Date	2021-04-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-7350	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.279	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.279
	Call Number	UA @ admin @ c:irua:177688			Serial	6780
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	Author	Albrecht, W.; Arslan Irmak, E.; Altantzis, T.; Pedrazo‐Tardajos, A.; Skorikov, A.; Deng, T.‐S.; van der Hoeven, J.E.S.; van Blaaderen, A.; Van Aert, S.; Bals, S.
	Title	3D Atomic‐Scale Dynamics of Laser‐Light‐Induced Restructuring of Nanoparticles Unraveled by Electron Tomography			Type	A1 Journal article
	Year	2021	Publication	Advanced Materials	Abbreviated Journal	Adv Mater
	Volume		Issue		Pages	2100972
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	Understanding light–matter interactions in nanomaterials is crucial for optoelectronic, photonic, and plasmonic applications. Specifically, metal nanoparticles (NPs) strongly interact with light and can undergo shape transformations, fragmentation and ablation upon (pulsed) laser excitation. Despite being vital for technological applications, experimental insight into the underlying atomistic processes is still lacking due to the complexity of such measurements. Herein, atomic resolution electron tomography is performed on the same mesoporous-silica-coated gold nanorod, before and after femtosecond laser irradiation, to assess the missing information. Combined with molecular dynamics (MD) simulations based on the experimentally determined 3D atomic-scale morphology, the complex atomistic rearrangements, causing shape deformations and defect generation, are unraveled. These rearrangements are simultaneously driven by surface diffusion, facet restructuring, and strain formation, and are influenced by subtleties in the atomic distribution at the surface.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000671662000001	Publication Date	2021-07-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited	8	Open Access	OpenAccess
	Notes	W.A. and E.A.I. contributed equally to this work. The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 – REALNANO and No. 770887 – PICOMETRICS), the European Union’s Seventh Framework Programme (ERC Advanced Grant No. 291667 – HierarSACol), and the European Commission (EUSMI). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in the Horizon2020 program (Grant 797153, SOPMEN). T.-S.D. acknowledges financial support from the National Science Foundation of China (NSFC, Grant No. 61905056). The authors also acknowledge financial support by the Research Foundation Flanders (FWO Grant G.0267.18N).; sygmaSB			Approved	Most recent IF: 19.791
	Call Number	EMAT @ emat @c:irua:179781			Serial	6805
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	Author	Mustonen, K.; Hofer, C.; Kotrusz, P.; Markevich, A.; Hulman, M.; Mangler, C.; Susi, T.; Pennycook, T.J.; Hricovini, K.; Richter, C.M.; Meyer, J.C.; Kotakoski, J.; Skákalová, V.
	Title	Towards Exotic Layered Materials: 2D Cuprous Iodide			Type	A1 Journal article
	Year	2021	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume		Issue		Pages	2106922
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is increased. So far, only a few dozen 2D crystals have been extracted from materials that exhibit a layered phase in ambient conditions, omitting entirely the large number of layered materials that may exist in other temperatures and pressures. Here, we demonstrate how these structures can be stabilized in 2D van der Waals stacks under room temperature via growing them directly in graphene encapsulation by using graphene oxide as the template material. Specifically, we produce an ambient stable 2D structure of copper and iodine, a material that normally only occurs in layered form at elevated temperatures between 645 and 675 K. Our results establish a simple route to the production of more exotic phases of materials that would otherwise be difficult or impossible to stabilize for experiments in ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744012500001	Publication Date	2021-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited		Open Access	OpenAccess
	Notes	We acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme Grant agreements No.~756277-ATMEN (A.M. and T.S.) and No.802123-HDEM (C.H. and T.J.P.). Computational resources from the Vienna Scientific Cluster (VSC) are gratefully acknowledged. V.S. was supported by the Austrian Science Fund (FWF) (project no. I2344-N36), the Slovak Research and Development Agency (APVV-16-0319), the project CEMEA of the Slovak Academy of Sciences, ITMS project code 313021T081 of the Research & Innovation Operational Programme and from the V4-Japan Joint Research Program (BGapEng). J.K. acknowledges the FWF funding within project P31605-N36 and M.H. the funding from Slovak Research and Development Agency via the APVV-15-0693 and APVV-19-0365 project grants. Danubia NanoTech s.r.o. has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 101008099 (CompSafeNano project) and also thanks Mr. Kamil Bernath for his support.			Approved	Most recent IF: 19.791
	Call Number	EMAT @ emat @c:irua:183956			Serial	6834
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