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	Author	Eliaerts, J.; Meert, N.; Dardenne, P.; Van Durme, F.; Baeten, V.; Samyn, N.; De Wael, K.
	Title	Evaluation of a calibration transfer between a bench top and portable Mid-InfraRed spectrometer for cocaine classification and quantification			Type	A1 Journal article
	Year	2020	Publication	Talanta	Abbreviated Journal	Talanta
	Volume	209	Issue		Pages	120481
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A portable Fourier Transform Mid-InfraRed (FT-MIR) spectrometer using Attenuated Total Reflectance (ATR) sampling is used for daily routine screening of seized powders. Earlier, ATR-FT-MIR combined with Support Vector Machines (SVM) algorithms resulted in a significant improvement of the screening method to a reliable and straightforward classification and quantification tool for both cocaine and levamisole. However, can this tool be transferred to new (hand-held) devices, without loss of the extensive data set? The objective of this study was to perform a calibration transfer between a newly purchased bench top (BT) spectrometer and a portable (P) spectrometer with existing calibration models. Both instruments are from the same brand and have identical characteristics and acquisition parameters (FT instrument, resolution of 4 cm(-1) and wavenumber range 4000 to 500 cm(-1)). The original SVM classification model (n = 515) and SVM quantification model (n = 378) were considered for the transfer trial. Three calibration transfer strategies were assessed: 1) adjustment of slope and bias; 2) correction of spectra from the new instrument BT to P using Piecewise Direct Standardization (PDS) and 3) building a new mixed instrument model with spectra of both instruments. For each approach, additional cocaine powders were measured (n = 682) and the results were compared with GC-MS and GC-FID. The development of a mixed instrument model was the most successful in terms of performance. The future strategy of a mixed model allows applying the models, developed in the laboratory, to portable instruments that are used on-site, and vice versa. The approach offers opportunities to exchange data within a network of forensic laboratories using other FT-MIR spectrometers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000509632900016	Publication Date	2019-10-21
	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	6.1	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 6.1; 2020 IF: 4.162
	Call Number	UA @ admin @ c:irua:166475			Serial	6511
Permanent link to this record



	Author	Mao, J.; Milovanović, S.P.; Andelkovic, M.; Lai, X.; Cao, Y.; Watanabe, K.; Taniguchi, T.; Covaci, L.; Peeters, F.M.; Geim, A.K.; Jiang, Y.; Andrei, E.Y.
	Title	Evidence of flat bands and correlated states in buckled graphene superlattices			Type	A1 Journal article
	Year	2020	Publication	Nature	Abbreviated Journal	Nature
	Volume	584	Issue	7820	Pages	215-220
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Two-dimensional atomic crystals can radically change their properties in response to external influences, such as substrate orientation or strain, forming materials with novel electronic structure(1-5). An example is the creation of weakly dispersive, 'flat' bands in bilayer graphene for certain 'magic' angles of twist between the orientations of the two layers(6). The quenched kinetic energy in these flat bands promotes electron-electron interactions and facilitates the emergence of strongly correlated phases, such as superconductivity and correlated insulators. However, the very accurate fine-tuning required to obtain the magic angle in twisted-bilayer graphene poses challenges to fabrication and scalability. Here we present an alternative route to creating flat bands that does not involve fine-tuning. Using scanning tunnelling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition(7-9), resulting in a periodically modulated pseudo-magnetic field(10-14), which in turn creates a 'post-graphene' material with flat electronic bands. When we introduce the Fermi level into these flat bands using electrostatic doping, we observe a pseudogap-like depletion in the density of states, which signals the emergence of a correlated state(15-17). This buckling of two-dimensional crystals offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands. Buckled monolayer graphene superlattices are found to provide an alternative to twisted bilayer graphene for the study of flat bands and correlated states in a carbon-based material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000559831500012	Publication Date	2020-08-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0028-0836	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	64.8	Times cited	75	Open Access	Not_Open_Access
	Notes	; ;			Approved	Most recent IF: 64.8; 2020 IF: 40.137
	Call Number	UA @ admin @ c:irua:171150			Serial	6513
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	Author	Canossa, S.; Wuttke, S.
	Title	Functionalization chemistry of porous materials			Type	Editorial
	Year	2020	Publication	Advanced Functional Materials	Abbreviated Journal	Adv Funct Mater
	Volume	30	Issue	41	Pages	2003875
	Keywords	Editorial; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000580514700004	Publication Date	2020-10-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19	Times cited	1	Open Access	OpenAccess
	Notes	; ;			Approved	Most recent IF: 19; 2020 IF: 12.124
	Call Number	UA @ admin @ c:irua:173614			Serial	6524
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	Author	Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W.
	Title	Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	11	Pages	6472-6478
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526396000067	Publication Date	2020-02-21
	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	3.7	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	UA @ admin @ c:irua:168625			Serial	6528
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	Author	Bafekry, A.
	Title	Graphene-like BC₆N single-layer: tunable electronic and magnetic properties via thickness, gating, topological defects, and adatom/molecule			Type	A1 Journal article
	Year	2020	Publication	Physica E-Low-Dimensional Systems & Nanostructures	Abbreviated Journal	Physica E
	Volume	118	Issue		Pages	113850-15
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory-based first-principles calculations, we investigate the structural, electronic, optical, and transport properties of pristine single-layer BC6N. Under different external actions and functionalization. Increasing the thickness of the structure results in a decrease of the band gap. Applying a perpendicular electric field decreases the band gap and a semiconductor-to-topological insulator transition is revealed. Uniaxial and biaxial strains of +8% result in a semiconductor-to-metal transition. Nanoribbons of BC6N having zigzag edge with even (odd) values of widths, become metal (semiconductor), while the armchair edge nanoribbons exhibit robust semiconducting behavior. In addition, we systematically investigate the effect of surface adatom and molecule, substitutional impurity and defect engineering on the electronic properties of single-layer BC6N and found transitions from metal to half-metal, to ferromagnetic metal, to dilute magnetic semiconductor, and even to spin-glass semiconductor. Furthermore we found that, topological defects including vacancies and Stone–Wales type, induce magnetism in single-layer BC6N.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000515321700032	Publication Date	2019-12-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	30	Open Access
	Notes	; ;			Approved	Most recent IF: 3.3; 2020 IF: 2.221
	Call Number	UA @ admin @ c:irua:169750			Serial	6530
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	Author	Li, J.; Zhu, W.; Dong, H.; Yang, Z.; Zhang, P.; Qiang, Z.
	Title	Impact of carrier on ammonia and organics removal from zero-discharge marine recirculating aquaculture system with sequencing batch biofilm reactor (SBBR)			Type	A1 Journal article
	Year	2020	Publication	Environmental Science And Pollution Research	Abbreviated Journal	Environ Sci Pollut R
	Volume	27	Issue	28	Pages	34614-34623
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Marine recirculating aquaculture system (MRAS) is an effective technology that provides sustainable farming of food fish globally. However, dissolved organics material (chemical oxygen demand, COD) and especially ammonia are produced from uneaten feed and metabolic wastes of fish. To purify the MRAS water, this study adopted a sequencing biofilm batch reactor (SBBR) and comparatively investigated the performances of four different carriers on ammonia and COD removal. Results indicated that the NH4+-N removal rates were 0.045 +/- 0.05, 0.065 +/- 0.008, 0.089 +/- 0.005, and 0.093 +/- 0.003 kg/(m(3)center dot d), and the COD removal rates were 0.019 +/- 0.010, 0.213 +/- 0.010, 0.255 +/- 0.015, and 0.322 +/- 0.010 kg/(m(3)center dot d) in the SBBRs packed with porous plastic, bamboo ring, maifan stone, and ceramsite carriers, respectively. Among the four carriers, ceramsite exhibited the best performance for both NH4+-N (80%) and COD (33%) removal after the SBBR reached the steady-state operation conditions. For all carriers studied, the NH4+-N removal kinetics could be well simulated by the first-order model, and the NH4+-N and COD removal rates were logarithmically correlated with the carrier's specific surface area. Due to its high ammonia removal, stable performance and easy operation, the ceramsite-packed SBBR is feasible for MRAS water treatment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000565020300005	Publication Date	2019-04-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0944-1344; 1614-7499	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.8	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 5.8; 2020 IF: 2.741
	Call Number	UA @ admin @ c:irua:171932			Serial	6542
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	Author	Sciutto, G.; Legrand, S.; Catelli, E.; Prati, S.; Malegori, C.; Oliveri, P.; Janssens, K.; Mazzeo, R.
	Title	Macroscopic mid-FTIR mapping and clustering-based automated data-reduction : an advanced diagnostic tool for in situ investigations of artworks			Type	A1 Journal article
	Year	2020	Publication	Talanta	Abbreviated Journal	Talanta
	Volume	209	Issue		Pages	120575-120577
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The present study describes a multivariate strategy that can be used for automatic on-site processing of reflection mode macro FTIR mapping (MA-rFTIR) data obtained during investigation of artworks. The chemometric strategy is based on the integration of principal component analysis (PCA) with a clustering approach in the space subtended by the three lowest-order principal components and allows to automatically identify the regions of interest (ROIs) of the area scanned and to extract the average FTIR spectra related to each ROI. Thanks to the automatic data management, in-field HSI (hyperspectral imaging)-based analyses may be performed even by staff lacking specific advanced chemometric expertise, as it is sometimes the case for conservation scientists or conservators with a scientific background. MA-rFTIR was only recently introduced in the conservation field and, in this work the technique was employed to characterize the surface of metallic artefacts. The analytical protocol was employed as part of a rapid procedure to evaluate the conservation state and the performance of cleaning methods on bronze objects. Both activities are commonly part of restoration campaigns of bronzes and require an on-site analytical procedure for efficient and effective diagnosis. The performance of the method was first evaluated on aged standard samples (bronzes with a layer of green basic copper hydroxysulphate, treated with different organic coatings) and then scrutinized in situ on areas of the 16th century Neptune fountain statue (Piazza del Nettuno, Bologna, Italy) by Gianbologna.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000509632900088	Publication Date	2019-11-19
	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	6.1	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 6.1; 2020 IF: 4.162
	Call Number	UA @ admin @ c:irua:166476			Serial	6557
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	Author	Drukarev, E.; Mikhailov, A.; Rakhimov, K.Y.; Yusupov, H.
	Title	Relativistic photoeffect for s states in a central field			Type	A1 Journal article
	Year	2020	Publication	European Physical Journal D	Abbreviated Journal	Eur Phys J D
	Volume	74	Issue	8	Pages	166-169
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the photoionization of the s states in the systems bound by sufficiently weak central fields V(r) for the large photon energies corresponding to the relativistic photoelectrons. We demonstrate that the energy dependence of the photoionization cross section can be obtained without solving the wave equation. We show that the shape of the energy dependence of the cross section is determined by analytical properties of the binding potential V(r). We find the cross sections for the potentials V(r) which have singularities in the origin, on the real axis and in the complex plane.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000560347800005	Publication Date	2020-08-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-6060; 1434-6079	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.8	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 1.8; 2020 IF: 1.288
	Call Number	UA @ admin @ c:irua:171172			Serial	6593
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	Author	Van der Donck, M.; Zarenia, M.; Peeters, F.M.
	Title	Reply to “Comment on `Excitons, trions, and biexcitons in transition-metal dichalcogenides: Magnetic-field dependence'”			Type	Editorial
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	12	Pages	127402
	Keywords	Editorial; Condensed Matter Theory (CMT)
	Abstract	In the Comment, the authors state that the separation of the relative and center of mass variables in our work is not correct. Here we point out that there is a typographical error, i.e., qi instead of -e, in two of our equations which, when corrected, makes the Comment redundant. Within the ansatzes mentioned in our paper all our results are correct, in contrast to the claims of the Comment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000519990800011	Publication Date	2020-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:167680			Serial	6594
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	Author	Blay, V.; Galian, R.E.; Muresan, L.M.; Pancratov, D.; Pinyou, P.; Zampardi, G.
	Title	Research frontiers in energy-related materials and applications for 2020-2030			Type	A1 Journal article
	Year	2020	Publication	Advanced sustainable systems	Abbreviated Journal
	Volume	4	Issue	2	Pages	1900145
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This article delineates the state of the art for several materials used in the harvest, conversion, and storage of energy, and analyzes the challenges to be overcome in the decade ahead for them to reach the market and benefit society. The materials covered have had a special interest in recent years and include perovskites, materials for batteries and supercapacitors, graphene, and materials for hydrogen production and storage. Looking at the common challenges for these different systems, scientists in basic research should carefully consider commercial requirements when designing new materials. These include cost and ease of synthesis, abundance of precursors, recyclability of spent devices, toxicity, and stability. Improvements in these areas deserve more attention, as they can help bridge the gap for these technologies and facilitate the creation of partnerships between academia and industry. These improvements should be pursued in parallel with the design of novel compositions, nanostructures, and devices, which have led most interest during the past decade. Research groups are encouraged to adopt a cross-disciplinary mindset, which may allow more efficient use of existing knowledge and facilitate breakthrough innovation in both basic and applied research of energy-related materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000509006700001	Publication Date	2020-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2366-7486	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.1	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 7.1; 2020 IF: NA
	Call Number	UA @ admin @ c:irua:166561			Serial	6595
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	Author	Liu, P.; Madsen, J.; Schiotz, J.; Wagner, J.B.; Hansen, T.W.
	Title	Reversible and concerted atom diffusion on supported gold nanoparticles			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physics-materials	Abbreviated Journal
	Volume	3	Issue	2	Pages	024009
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Traditionally, direct imaging of atom diffusion is only available by scanning tunneling microscopy and field ion microscopy on geometry-constrained samples: flat surfaces for STM and needle tips for FIM. Here we show time-resolved atomic-scale HRTEM investigations of CeO2-supported Au nanoparticle surfaces to characterize the surface dynamics of atom columns on gold nanoparticles. The observed surface dynamics have been categorized into four types: layer jumping, layer gliding, re-orientation and surface reconstruction. We successfully captured atoms moving in a concerted manner with a time resolution of 0.1 s. A quantitative approach for measuring the dynamics in various gaseous surroundings at elevated temperatures is presented. An approach for measuring quantitative electron beam effects on the surface dynamics is presented by counting atom column occupation as a function of time under a range of dose rates in high vacuum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000560432800009	Publication Date	2020-03-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access	OpenAccess
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:171320			Serial	6597
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	Author	Ravindra, K.; Dirtu, A.C.; Mor, S.; Wauters, E.; Van Grieken, R.
	Title	Source apportionment and seasonal variation in particulate PAHs levels at a coastal site in Belgium			Type	A1 Journal article
	Year	2020	Publication	Environmental Science And Pollution Research	Abbreviated Journal	Environ Sci Pollut R
	Volume		Issue		Pages
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	In the present study, estimation of the atmospheric polycyclic aromatic hydrocarbons (PAHs) was done in particulate samples collected from De Haan, Belgium, during different seasons. The sampling site was situated very close to the north sea and far from the influence of local or industrial activities. The levels of PAHs depicted a distinct seasonal trend, being highest during the spring season. The observations of the study indicated a mean value of 2.6 ng m(-3) for concentration of all the 16 US EPA PAHs, thus being significantly lower when compared to results of previous studies focused on other sites. The dominating PAHs species reported were naphthalene, fluoranthene, benzo[a]anthracene, chrysene, and indeno[1,2,3c,d] pyrene. Assessment of the seasonal variation of the PAH levels was also done with respect to diagnostic ratio-based source identification, analysis of back trajectories, and principle component analysis. Burning of fossil fuels was observed to be the prominent source of atmospheric PAHs in the study area. Further, lifetime cancer risk assessment was performed to assess the detrimental health impacts on humans on being exposed to atmospheric PAHs. Particulate PAHs present in the ambient air of Belgium shows no carcinogenic health impacts. However, considering the industrial expansion in the region, efforts are required to prevent the environmental contamination of PAHs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000516395800002	Publication Date	2020-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0944-1344; 1614-7499	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.8	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 5.8; 2020 IF: 2.741
	Call Number	UA @ admin @ c:irua:167778			Serial	6606
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	Author	Litzius, K.; Leliaert, J.; Bassirian, P.; Rodrigues, D.; Kromin, S.; Lemesh, I.; Zazvorka, J.; Lee, K.-J.; Mulkers, J.; Kerber, N.; Heinze, D.; Keil, N.; Reeve, R.M.; Weigand, M.; Van Waeyenberge, B.; Schuetz, G.; Everschor-Sitte, K.; Beach, G.S.D.; Klaeui, M.
	Title	The role of temperature and drive current in skyrmion dynamics			Type	A1 Journal article
	Year	2020	Publication	Nature Electronics	Abbreviated Journal
	Volume	3	Issue	1	Pages	30-36
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Magnetic skyrmions are topologically stabilized nanoscale spin structures that could be of use in the development of future spintronic devices. When a skyrmion is driven by an electric current it propagates at an angle relative to the flow of current-known as the skyrmion Hall angle (SkHA)-that is a function of the drive current. This drive dependence, as well as thermal effects due to Joule heating, could be used to tailor skyrmion trajectories, but are not well understood. Here we report a study of skyrmion dynamics as a function of temperature and drive amplitude. We find that the skyrmion velocity depends strongly on temperature, while the SkHA does not and instead evolves differently in the low- and high-drive regimes. In particular, the maximum skyrmion velocity in ferromagnetic devices is limited by a mechanism based on skyrmion surface tension and deformation (where the skyrmion transitions into a stripe). Our mechanism provides a complete description of the SkHA in ferromagnetic multilayers across the full range of drive strengths, illustrating that skyrmion trajectories can be engineered for device applications. An analysis of skyrmion dynamics at different temperatures and electric drive currents is used to develop a complete description of the skyrmion Hall angle in ferromagnetic multilayers from the creep to the flow regime and illustrates that skyrmion trajectories can be engineered for device applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000510860800012	Publication Date	2020-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	11	Open Access
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:167863			Serial	6625
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	Author	Bafekry, A.; Akgenc, B.; Shayesteh, S.F.; Mortazavi, B.
	Title	Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures			Type	A1 Journal article
	Year	2020	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	505	Issue		Pages	144450-144459
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000510846500052	Publication Date	2019-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited	26	Open Access
	Notes	; ;			Approved	Most recent IF: 6.7; 2020 IF: 3.387
	Call Number	UA @ admin @ c:irua:167732			Serial	6638
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	Author	Bafekry, A.; Neek-Amal, M.
	Title	Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	8	Pages	085417-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000515659700007	Publication Date	2020-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	24	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:167760			Serial	6640
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	Author	Bafekry, A.; Neek-Amal, M.; Peeters, F.M.
	Title	Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	16	Pages	165407-165408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000523630200012	Publication Date	2020-04-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	22	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:168560			Serial	6643
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	Author	Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V.
	Title	A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility			Type	A1 Journal article
	Year	2020	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	534	Issue		Pages	147607
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000582367700045	Publication Date	2020-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited	4	Open Access
	Notes	; ;			Approved	Most recent IF: 6.7; 2020 IF: 3.387
	Call Number	UA @ admin @ c:irua:174301			Serial	6682
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	Author	Prabhakara, V.; Jannis, D.; Guzzinati, G.; Béché, A.; Bender, H.; Verbeeck, J.
	Title	HAADF-STEM block-scanning strategy for local measurement of strain at the nanoscale			Type	A1 Journal article
	Year	2020	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	219	Issue		Pages	113099
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Lattice strain measurement of nanoscale semiconductor devices is crucial for the semiconductor industry as strain substantially improves the electrical performance of transistors. High resolution scanning transmission electron microscopy (HR-STEM) imaging is an excellent tool that provides spatial resolution at the atomic scale and strain information by applying Geometric Phase Analysis or image fitting procedures. However, HR-STEM images regularly suffer from scanning distortions and sample drift during image acquisition. In this paper, we propose a new scanning strategy that drastically reduces artefacts due to drift and scanning distortion, along with extending the field of view. It consists of the acquisition of a series of independent small subimages containing an atomic resolution image of the local lattice. All subimages are then analysed individually for strain by fitting a nonlinear model to the lattice images. The method allows flexible tuning of spatial resolution and the field of view within the limits of the dynamic range of the scan engine while maintaining atomic resolution sampling within the subimages. The obtained experimental strain maps are quantitatively benchmarked against the Bessel diffraction technique. We demonstrate that the proposed scanning strategy approaches the performance of the diffraction technique while having the advantage that it does not require specialized diffraction cameras.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000594768500006	Publication Date	2020-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.2	Times cited	4	Open Access	OpenAccess
	Notes	A.B. D.J. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. J.V acknowledges funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. The Qu-Ant-EM microscope and the direct electron detector used in the diffraction experiments was partly funded by the Hercules fund from the Flemish Government. This project has received funding from the GOA project “Solarpaint” of the University of Antwerp. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek – Vlaanderen (FWO). Special thanks to Dr. Thomas Nuytten, Prof. Dr. Wilfried Vandervorst, Dr. Paola Favia, Dr. Olivier Richard from IMEC, Leuven and Prof. Dr. Sara Bals from EMAT, Antwerp for their continuous support and collaboration with the project and to the IMEC processing group for the device fabrication.			Approved	Most recent IF: 2.2; 2020 IF: 2.843
	Call Number	EMAT @ emat @c:irua:172485			Serial	6404
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	Author	Velazco, A.; Nord, M.; Béché, A.; Verbeeck, J.
	Title	Evaluation of different rectangular scan strategies for STEM imaging			Type	A1 Journal article
	Year	2020	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume		Issue		Pages	113021
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	STEM imaging is typically performed by raster scanning a focused electron probe over a sample. Here we investigate and compare three different scan patterns, making use of a programmable scan engine that allows to arbitrarily set the sequence of probe positions that are consecutively visited on the sample. We compare the typical raster scan with a so-called ‘snake’ pattern where the scan direction is reversed after each row and a novel Hilbert scan pattern that changes scan direction rapidly and provides an homogeneous treatment of both scan directions. We experimentally evaluate the imaging performance on a single crystal test sample by varying dwell time and evaluating behaviour with respect to sample drift. We demonstrate the ability of the Hilbert scan pattern to more faithfully represent the high frequency content of the image in the presence of sample drift. It is also shown that Hilbert scanning provides reduced bias when measuring lattice parameters from the obtained scanned images while maintaining similar precision in both scan directions which is especially important when e.g. performing strain analysis. Compared to raster scanning with flyback correction, both snake and Hilbert scanning benefit from dose reduction as only small probe movement steps occur.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000544042800007	Publication Date	2020-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.2	Times cited	13	Open Access	OpenAccess
	Notes	A.V., A.B. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. M.N. received support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 838001. J.V acknowledges funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3.			Approved	Most recent IF: 2.2; 2020 IF: 2.843
	Call Number	EMAT @ emat @c:irua:169225			Serial	6369
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	Author	Zewdie, M.C.; Van Passel, S.; Moretti, M.; Annys, S.; Tenessa, D.B.; Ayele, Z.A.; Tsegaye, E.A.; Cools, J.; Minale, A.S.; Nyssen, J.
	Title	Pathways how irrigation water affects crop revenue of smallholder farmers in northwest Ethiopia: A mixed approach			Type	A1 Journal article
	Year	2020	Publication	Agricultural Water Management	Abbreviated Journal	Agr Water Manage
	Volume	233	Issue		Pages	106101
	Keywords	A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The relationship between irrigation water availability and crop revenue is multifaceted. However, most of the previous studies focused only on the direct effect of irrigation water on crop revenue or considered that the indirect effect passes only through the farmers’ improved farm inputs usage. Nevertheless, unlike previous studies, this study argues that a one-sided argument that irrigation water directly causes high crop revenue or indirectly affects crop revenue only via the farmers’ improved farm inputs usage is incomplete, as irrigation water not only directly contributes to crop revenue but also indirectly conduces to crop revenue via both the type of crops produced and the farmers’ improved farm inputs usage. Considering the previous studies’ limitations, this study investigates pathways how small-scale irrigation water affects crop revenue and identifies challenges of small-scale irrigation farming in Fogera district, Ethiopia. Results endorsed that irrigation water has both direct and indirect effects on crop revenue. The indirect effect is 67 percent of the total effect and it is mediated by both the type of crops produced and farmers’ improved farm inputs usage. The result also indicated that irrigation user farmers have a higher income, more livestock assets and resources and better food, housing, and cloths than the non-users. Moreover, challenges related to agricultural output and input market were identified as the most severe problem followed by crop disease. The findings of our study suggest that to utilize the benefits of irrigation water properly, it is crucial to encourage farmers to use more improved farm inputs and to shift from staple to cash crop production. Moreover, farmers are frequently exposed to cheating by illegal brokers in the output market, therefore it is also important to increase farmers’ accessibility to output and input markets, the quality of improved farm inputs, and the bargaining power of farmers with market information.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000525291200025	Publication Date	2020-02-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0378-3774	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access
	Notes	Bahir Dar University – Institutional University Cooperation;			Approved	Most recent IF: 6.7; 2020 IF: 2.848
	Call Number	ENM @ enm @c:irua:167592			Serial	6353
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	Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	Activation of CO₂on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	12	Pages	6747-6755
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we use density functional theory calculations to study the combined eﬀect of external electric ﬁelds, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases signiﬁcantly upon increasing the applied electric ﬁeld strength. In addition, rougher surfaces respond more eﬀectively to the presence of the external electric ﬁeld toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric ﬁeld eﬀect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric ﬁeld shows only a marginal eﬀect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the eﬀects of an external electric ﬁeld, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526396900030	Publication Date	2020-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access
	Notes	Bijzonder Onderzoeksfonds, 32249 ; The ﬁnancial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:168606			Serial	6361
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	Author	Das, P.P.; Guzzinati, G.; Coll, C.; Gomez Perez, A.; Nicolopoulos, S.; Estrade, S.; Peiro, F.; Verbeeck, J.; Zompra, A.A.; Galanis, A.S.
	Title	Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy			Type	A1 Journal article
	Year	2020	Publication	Polymers	Abbreviated Journal	Polymers-Basel
	Volume	12	Issue	7	Pages	1434
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Organic and biological compounds (especially those related to the pharmaceutical industry) have always been of great interest for researchers due to their importance for the development of new drugs to diagnose, cure, treat or prevent disease. As many new API (active pharmaceutical ingredients) and their polymorphs are in nanocrystalline or in amorphous form blended with amorphous polymeric matrix (known as amorphous solid dispersion—ASD), their structural identification and characterization at nm scale with conventional X-Ray/Raman/IR techniques becomes difficult. During any API synthesis/production or in the formulated drug product, impurities must be identified and characterized. Electron energy loss spectroscopy (EELS) at high energy resolution by transmission electron microscope (TEM) is expected to be a promising technique to screen and identify the different (organic) compounds used in a typical pharmaceutical or biological system and to detect any impurities present, if any, during the synthesis or formulation process. In this work, we propose the use of monochromated TEM-EELS, to analyze selected peptides and organic compounds and their polymorphs. In order to validate EELS for fingerprinting (in low loss/optical region) and by further correlation with advanced DFT, simulations were utilized.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000556786700001	Publication Date	2020-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4360	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.364	Times cited	6	Open Access	OpenAccess
	Notes	C.C., F.P., S.E. acknowledges the Spanish government for projects MAT2016-79455-P, Research Network RED2018-102609-T and the FPI (BES-2017-080045) grant of Ministerio de Ciència, Innovación y Universidades. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek—Vlaanderen (FWO). P.P.D., A.G.P., S.N. gratefully acknowledge much helpful discussion on EELS study for organic compounds with Dr. Andrey Chuvilin (CIC NANOGUNE, Donostia—San Sebastian, Spain). The authors also acknowledge Raúl Arenal (University de Zaragoza, Spain) for useful discussion on EELS. The authors acknowledge also Ulises Julio Amador Elizondo (Universidad CEU San Pablo, Spain) for kindly provide the aripiprazole and piroxicam samples for EELS study.; EUSMI_TA;			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:170603			Serial	6400
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	Author	Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
	Title	How do nitrated lipids affect the properties of phospholipid membranes?			Type	A1 Journal article
	Year	2020	Publication	Archives Of Biochemistry And Biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	695	Issue		Pages	108548
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phospholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000594173400010	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited		Open Access
	Notes	CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support.			Approved	Most recent IF: 3.9; 2020 IF: 3.165
	Call Number	PLASMANT @ plasmant @c:irua:173861			Serial	6440
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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	Paul, S.; Bladt, E.; Richter, A.F.; Döblinger, M.; Tong, Y.; Huang, H.; Dey, A.; Bals, S.; Debnath, T.; Polavarapu, L.; Feldmann, J.
	Title	Manganese‐Doping‐Induced Quantum Confinement within Host Perovskite Nanocrystals through Ruddlesden–Popper Defects			Type	A1 Journal article
	Year	2020	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
	Volume	59	Issue	17	Pages	6794-6799
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The concept of doping Mn2+ ions into II–VI semiconductor nanocrystals (NCs) was recently extended to perovskite NCs. To date, most studies on Mn2+ doped NCs focus on enhancing the emission related to the Mn2+ dopant via an energy transfer mechanism. Herein, we found that the doping of Mn2+ ions into CsPbCl3 NCs not only results in a Mn2+‐related orange emission, but also strongly influences the excitonic properties of the host NCs. We observe for the first time that Mn2+ doping leads to the formation of Ruddlesden–Popper (R.P.) defects and thus induces quantum confinement within the host NCs. We find that a slight doping with Mn2+ ions improves the size distribution of the NCs, which results in a prominent excitonic peak. However, with increasing the Mn2+ concentration, the number of R.P. planes increases leading to smaller single‐crystal domains. The thus enhanced confinement and crystal inhomogeneity cause a gradual blue shift and broadening of the excitonic transition, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000525279800024	Publication Date	2020-04-20
	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	16.6	Times cited	64	Open Access	OpenAccess
	Notes	Deutsche Forschungsgemeinschaft, EXC 2089/1-390776260 ; H2020 European Research Council, 815128-REALNANO ; Horizon 2020 Framework Programme, 839042 731019 ; Alexander von Humboldt-Stiftung; We acknowledge financial support by the Bavarian State Ministry of Science, Research, and Arts through the grant “Solar Technologies go Hybrid (SolTech)”, the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy—EXC 2089/1‐390776260 (“e‐conversion”), the Alexander von Humboldt Foundation (A.D. and T.D.), the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska‐Curie grant agreement No. 839042 (H.H.). E.B. acknowledges a postdoctoral grant 12T2719N from the Research Foundation Flanders (FWO, Belgium). E.B. and S.B. acknowledge the financial support from the European Research Council ERC Consolidator Grants #815128‐REALNANO. L.P. thanks the EU Infrastructure Project EUSMI (European Union's Horizon 2020, grant No 731019). We thank local research center “Center for NanoScience (CeNS)” for providing communicative networking structure. We acknowledge the funding of Nanosystems Initiative Munich (NIM) for color figures.; sygma			Approved	Most recent IF: 16.6; 2020 IF: 11.994
	Call Number	EMAT @ emat @c:irua:168535			Serial	6399
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	Author	Imran, M.; Ramade, J.; Di Stasio, F.; De Franco, M.; Buha, J.; Van Aert, S.; Goldoni, L.; Lauciello, S.; Prato, M.; Infante, I.; Bals, S.; Manna, L.
	Title	Alloy CsCd_xPb_1–xBr₃Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission			Type	A1 Journal article
	Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue		Pages	acs.chemmater.0c03825
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color stability of AMX3 perovskite NCs composed of two different M2+ cations. Here, we report the synthesis of blue-emitting Cs-oleate capped CsCdxPb1–xBr3 NCs, which exhibit a cubic perovskite phase containing Cd-rich domains of Ruddlesden–Popper phases (RP phases). The RP domains spontaneously transform into pure orthorhombic perovskite ones upon NC aging, and the emission color of the NCs shifts from blue to green over days. On the other hand, postsynthesis ligand exchange with various Cs-carboxylate or ammonium bromide salts, right after NC synthesis, provides monocrystalline NCs with cubic phase, highlighting the metastability of RP domains. When NCs are treated with Cs-carboxylates (including Cs-oleate), most of the Cd2+ ions are expelled from NCs upon aging, and the NCs phase evolves from cubic to orthorhombic and their emission color changes from blue to green. Instead, when NCs are coated with ammonium bromides, the loss of Cd2+ ions is suppressed and the NCs tend to retain their blue emission (both in colloidal dispersions and in electroluminescent devices), as well as their cubic phase, over time. The improved compositional and structural stability in the latter cases is ascribed to the saturation of surface vacancies, which may act as channels for the expulsion of Cd2+ ions from NCs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603288800034	Publication Date	2020-12-04
	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	8.6	Times cited	44	Open Access	OpenAccess
	Notes	European Commission; Fonds Wetenschappelijk Onderzoek, G.0267.18N ; H2020 European Research Council, 770887 815128 851794 ; We acknowledge funding from the FLAG-ERA JTC2019 project PeroGas. S.B., and S.V.A. acknowledges funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants #815128REALNANO and #770887PICOMETRICS) and from the Research Foundation Flanders (FWO, Belgium) through project funding G.0267.18N. F.D.S. acknowledges the funding from ERC starting grant NANOLED (851794). The computational work was carried out on the Dutch National e-infrastructure with the support of the SURF Cooperative; sygma			Approved	Most recent IF: 8.6; 2020 IF: 9.466
	Call Number	EMAT @ emat @c:irua:174004			Serial	6659
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	Author	Mazzeo, P.P.; Canossa, S.; Carraro, C.; Pelagatti, P.; Bacchi, A.
	Title	Systematic coformer contribution to cocrystal stabilization: energy and packing trends			Type	A1 Journal article
	Year	2020	Publication	Crystengcomm	Abbreviated Journal	Crystengcomm
	Volume	22	Issue	43	Pages	7341-7349
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized<italic>via</italic>DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000589506600017	Publication Date	2020-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1466-8033	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.1	Times cited		Open Access	OpenAccess
	Notes	European Cooperation in Science and Technology, CA18112 ; Ministero delle Politiche Agricole Alimentari e Forestali, PAC/Packaging Attivo Cristallino ;			Approved	Most recent IF: 3.1; 2020 IF: 3.474
	Call Number	EMAT @ emat @c:irua:174262			Serial	6661
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	Author	Attri, P.; Park, J.-H.; De Backer, J.; Kim, M.; Yun, J.-H.; Heo, Y.; Dewilde, S.; Shiratani, M.; Choi, E.H.; Lee, W.; Bogaerts, A.
	Title	Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study			Type	A1 Journal article
	Year	2020	Publication	International Journal Of Biological Macromolecules	Abbreviated Journal	Int J Biol Macromol
	Volume	163	Issue		Pages	2405-2414
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, ﬁrstly we puriﬁed the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, ﬂuorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modiﬁcation/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000579839600233	Publication Date	2020-09-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0141-8130	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.2	Times cited		Open Access
	Notes	European Marie Skłodowska-Curie Individual Fellowship, 743546 ; JSPS, 20K14454 ; National Research Foundation of Korea, 2019M3A9F6021810 NRF-2017M3A9F6029753 NRF-2019M3E5D6063903 NRF-2016R1A6A3A04010213 ; Brain Korea 21; MSIT, NRF-2016K1A4A3914113 ; Hercules Foundation; Flemish Government; UA; We gratefully acknowledge the European Marie SkłodowskaCurie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. Additionally, work was supported by several grants (2019M3A9F6021810, NRF2017M3A9F6029753, NRF-2019M3E5D6063903 to W. Lee), Basic Science Research Program (NRF-2016R1A6A3A04010213 to J.H. Yun) through the National Research Foundation of Korea and in part by the Brain Korea 21 (BK21) PLUS program (J.H.P.). EHC is thankful to National Research Foundation (NRF) of Korea, funded by the Korea government (MSIT) under the grant number (NRF2016K1A4A3914113). 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.			Approved	Most recent IF: 8.2; 2020 IF: 3.671
	Call Number	PLASMANT @ plasmant @c:irua:172451			Serial	6419
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	Author	Samaee, V.; Sandfeld, S.; Idrissi, H.; Groten, J.; Pardoen, T.; Schwaiger, R.; Schryvers, D.
	Title	Dislocation structures and the role of grain boundaries in cyclically deformed Ni micropillars			Type	A1 Journal article
	Year	2020	Publication	Materials Science And Engineering A-Structural Materials Properties Microstructure And Processing	Abbreviated Journal	Mat Sci Eng A-Struct
	Volume	769	Issue		Pages	138295
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Transmission electron microscopy and finite element-based dislocation simulations were combined to study the development of dislocation microstructures after cyclic deformation of single crystal and bicrystal Ni micropillars oriented for multi-slip. A direct correlation between large accumulation of plastic strain and the presence of dislocation cell walls in the single crystal micropillars was observed, while the presence of the grain boundary hampered the formation of wall-like structures in agreement with a smaller accumulated plastic strain. Automated crystallographic orientation and nanostrain mapping using transmission electron microscopy revealed the presence of lattice heterogeneities associated to the cell walls including long range elastic strain fields. By combining the nanostrain mapping with an inverse modelling approach, information about dislocation density, line orientation and Burgers vector direction was derived, which is not accessible otherwise in such dense dislocation structures. Simulations showed that the image forces associated with the grain boundary in this specific bicrystal configuration have only a minor influence on dislocation behavior. Thus, the reduced occurrence of “mature” cell walls in the bicrystal can be attributed to the available volume, which is too small to accommodate cell structures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000500373800018	Publication Date	2019-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-5093	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.4	Times cited	1	Open Access	OpenAccess
	Notes	Financial support from the Flemish (FWO) and German Research Foundation (DFG) through the European M-ERA.NET project “FaSS” (Fatigue Simulation near Surfaces) under the grant numbers GA.014.13 N,SCHW855/5-1, and SA2292/2-1 is gratefully acknowledged. V.S. acknowledges the FWO research project G012012 N “Understanding nanocrystalline mechanical behaviour from structural investigations”. H.I. is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). S.S. acknowledges financial support from the European Research Council through the ERC Grant Agreement No. 759419 (MuDiLingo – A Multiscale Dislocation Language for Data- Driven Materials Science).			Approved	Most recent IF: 6.4; 2020 IF: 3.094
	Call Number	EMAT @ emat @c:irua:163475			Serial	5371
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	Author	Sánchez-Iglesias, A.; Zhuo, X.; Albrecht, W.; Bals, S.; Liz-Marzán, L.M.
	Title	Tuning Size and Seed Position in Small Silver Nanorods			Type	A1 Journal article
	Year	2020	Publication	ACS materials letters	Abbreviated Journal	ACS Materials Lett.
	Volume	2	Issue	9	Pages	1246-1250
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000571390700022	Publication Date	2020-09-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2639-4979	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access	OpenAccess
	Notes	Financial support is acknowledged from the European Commission under the Horizon 2020 Programme, by means of Grant Agreement No. 731019 (EUSMI), the ERC Consolidator Grant (No. 815128) (REALNANO), and the ERC Advanced Grant (No. 787510) (4DbioSERS). W.A. acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA), under the EU’s Horizon 2020 program (Grant 797153, SOPMEN). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720).; sygma			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:171980			Serial	6439
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