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	Author	Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E.
	Title	Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins			Type	A1 Journal article
	Year	2019	Publication	Nucleic acids research	Abbreviated Journal	Nucleic Acids Res
	Volume	47	Issue	13	Pages	7130-7142
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000490556600047	Publication Date	2019-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0305-1048	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.162	Times cited	1	Open Access
	Notes	European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments.			Approved	Most recent IF: 10.162
	Call Number	PLASMANT @ plasmant @c:irua:162105			Serial	5359
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	Author	Vermeiren, V.; Bogaerts, A.
	Title	Improving the Energy Efficiency of CO₂Conversion in Nonequilibrium Plasmas through Pulsing			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	29	Pages	17650-17665
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nonequilibrium plasmas oﬀer a pathway for energy-eﬃcient CO2 conversion through vibrationally induced dissociation. However, the eﬃciency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the eﬀect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Speciﬁcally, we show that higher energy eﬃciencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy eﬃciencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy eﬃciencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can signiﬁcantly improve the energy eﬃciency at low reduced electric ﬁelds (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477785000003	Publication Date	2019-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	1	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions.			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:161621			Serial	5289
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	Author	Kirsanova, M.A.; De Sloovere, D.; Karakulina, O.M.; Hadermann, J.; Van Bael, M.K.; Hardy, A.; Abakumov, A.M.
	Title	Toward unlocking the Mn³⁺/Mn²⁺ redox pair in alluaudite-type Na_2+2zMn_2-z(SO₄)_3-x(SeO₄)_x cathodes for sodium-ion batteries			Type	A1 Journal article
	Year	2019	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	277	Issue	277	Pages	804-810
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In polyanion cathodes, the inductive effect alters the potential of a M(n+1)+/Mn+ redox couple (M – transition metal) according to the electronegativity of the X cation in the polyanion groups (XO4m+). To manipulate the operating potential, we synthesized a series of mixed sulfate-selenate alluaudites, with structure formulas Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) and Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57). Their crystal structure was determined from powder X-ray diffraction data, revealing that the Mn-based alluaudites form solid solutions with the same crystal structure for x = 0.75; 1.125 and 1.5. Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57) is isostructural to the Mn-based alluaudites. Although the Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) compound with the highest selenium content demonstrates a reversible discharge capacity of 60 mAh g(-1), only a small part of this electrochemical activity can be ascribed to the Mn3+/Mn2+ redox couple. The redox potential of the Mn3+/Mn2+ pair in Na2+2zMn2-z(SO4)(3-)x(SeO4)(x) decreases with increasing values of x, in agreement with the lower electronegativity of Se compared to that of S.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000481726300103	Publication Date	2019-07-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.299	Times cited		Open Access
	Notes	; The authors thank the Russian Foundation for Basic Research for financial support (grant 17-03-00370), in addition to Research Foundation-Flanders (project No G040116). ;			Approved	Most recent IF: 2.299
	Call Number	UA @ admin @ c:irua:162852			Serial	5401
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	Author	Yagmurcukardes, M.; Sevik, C.; Peeters, F.M.
	Title	Electronic, vibrational, elastic, and piezoelectric properties of monolayer Janus MoSTe phases: A first-principles study			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	4	Pages	045415
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By performing density functional theory based first-principles calculations, the electronic, vibrational, elastic, and piezoelectric properties of two dynamically stable crystal phases of monolayer Janus MoSTe, namely 1H-MoSTe and 1T'-MoSTe, are investigated. Vibrational frequency analysis reveals that the other possible crystal structure, 1T-MoSTe, of this Janus monolayer does not exhibit dynamical stability. The 1H-MoSTe phase is found to be an indirect band-gap semiconductor while 1T'-MoSTe is predicted as small-gap semiconductor. Notably, in contrast to the direct band-gap nature of monolayers 1H-MoS2 and 1H-MoTe2, 1H-MoSTe is found to be an indirect gap semiconductor driven by the induced surface strains on each side of the structure. The calculated Raman spectrum of each structure shows unique character enabling us to clearly distinguish the stable crystal phases via Raman measurements. The systematic piezoelectric stress and strain coefficient analysis reveals that out-of-plane piezoelectricity appears in 1H-MoSTe and the noncentral symmetric 1T'-MoSTe has large piezoelectric coefficients. Static total-energy calculations show clearly that the formation of 1T'-MoSTe is feasible by using 1T'-MoTe2 as a basis monolayer. Therefore, we propose that the Janus MoSTe structure can be fabricated in two dynamically stable phases which possess unique electronic, dynamical, and piezoelectric properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476687800003	Publication Date	2019-07-19
	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	3.836	Times cited	91	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:161899			Serial	5411
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	Author	Nerl, H.C.; Pokle, A.; Jones, L.; Müller‐Caspary, K.; Bos, K.H.W.; Downing, C.; McCarthy, E.K.; Gauquelin, N.; Ramasse, Q.M.; Lobato, I.; Daly, D.; Idrobo, J.C.; Van Aert, S.; Van Tendeloo, G.; Sanvito, S.; Coleman, J.N.; Cucinotta, C.S.; Nicolosi, V.
	Title	Self‐Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus			Type	A1 Journal article
	Year	2019	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	29	Issue	37	Pages	1903120
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000478478400001	Publication Date	2019-07-17
	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	12.124	Times cited	1	Open Access	OpenAccess
	Notes	European Research Council, 2DNanoCaps TC2D CoG 3D2DPrint CoG Picometrics grant agreement No. 770887; Engineering and Physical Sciences Research Council, EP/P033555/1 EP/R029431 ; Science Foundation Ireland, HPC1600932 ;			Approved	Most recent IF: 12.124
	Call Number	EMAT @ emat @c:irua:161901			Serial	5362
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	Author	Cagnetta, C.; Saerens, B.; Meerburg, F.A.; Decru, S.O.; Broeders, E.; Menkveld, W.; Vandekerckhove, T.G.L.; De Vrieze, J.; Vlaeminck, S.E.; Verliefde, A.R.D.; De Gusseme, B.; Weemaes, M.; Rabaey, K.
	Title	High-rate activated sludge systems combined with dissolved air flotation enable effective organics removal and recovery			Type	A1 Journal article
	Year	2019	Publication	Bioresource technology	Abbreviated Journal
	Volume	291	Issue		Pages	121833
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	High-rate activated sludge (HRAS) systems typically generate diluted sludge which requires further thickening prior to anaerobic digestion (AD), besides the need to add considerable coagulant and flocculant for the solids separation. As an alternative to conventional gravitational settling, a dissolved air flotation (DAF) unit was coupled to a HRAS system or a high-rate contact stabilization (HiCS) system. The HRAS-DAF system allowed up to 78% removal of the influent solids, and the HiCS-DAF 67%. Both were within the range of values typically obtained for HRAS-settler systems, albeit at a lower chemical requirement. The separated sludge had a high concentration of up to 47 g COD L−1, suppressing the need of further thickening before AD. Methanation tests showed a biogas yield of up to 68% on a COD basis. The use of a DAF separation system can thus enable direct organics removal at high sludge concentration and with low chemical needs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480326200048	Publication Date	2019-07-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0960-8524	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:161098			Serial	8036
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	Author	Sabzalipour, A.; Partoens, B.
	Title	Anomalous Hall effect in magnetic topological insulators : semiclassical framework			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	3	Pages	035419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semiclassical framework, all three contributions to the AHE, the Berry curvature effect, the side jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and nonmagnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surface magnetization, the concentration of the impurities and also the position of the Fermi level, in agreement with recent experimental observations. We show how each contribution to the AHE, or even the whole AHE, can be turned off by properly adjusting the given parameters. For example, one can turn off the anomalous hall conductivity in a system with in-plane magnetization by pushing the system into the fully metallic regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000475499200007	Publication Date	2019-07-15
	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	3.836	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:161219			Serial	5406
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	Author	Bafekry, A.; Mortazavic, B.; Shayesteh, S.F.
	Title	Band gap and magnetism engineering in Dirac half-metallic Na₂C nanosheet via layer thickness, strain and point defects			Type	A1 Journal article
	Year	2019	Publication	Journal of magnetism and magnetic materials	Abbreviated Journal	J Magn Magn Mater
	Volume	491	Issue	491	Pages	165565
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Na2C is a novel two-dimensional material with Dirac Half-metal (DHM) characteristic, exhibiting a combination of single-spin massless Dirac fermions and half-semimetal. In this paper based on the first-principles calculations, we studied the mechanical, electronic, magnetic and optical properties of Na2C nanosheet. The elastic modulus of Na2C was measured to 18.5 N/m and isotropic, whereas it shows anisotropic tensile strengths of 2.85 and 2.04 N/m, for the loading along the zigzag and armchair directions, respectively. We found that Na2C, is a DHM with band gap of 0.7 eV in the up-spin channel and has 2 mu(B) magnetic moment per unit cell. In addition, we investigated the effects of number of atomic layers (thickness), electric field and strain on the possibility of further tuning of the electronic and magnetic properties of Na2C. Our calculations show that by increasing the number of layers from monolayer to bulk, a transition from DHM to ferromagnetic metal occurs with a high magnetic moments in the range of 16-30 mu(B). With applying an electric field on the Na2C bilayer (within the ferromagnetic and anti-ferromagnetic orders), energy band gap is slightly increased. In addition our results indicate that the electronic structure can be significantly modified by applying the mechanical straining. In this regard, under the biaxial strain (from 0% to – 8%) or large uniaxial strains (> – 6%), we observed the DHM to ferromagnetic-metal transition. Moreover, vacancy defects and atom substitutions can also effect the electronic and magnetic properties of Na2C nanosheet. Defective Na2C with single and double vacancies, was found to show the metallic response. With various atom substitutions this nanosheet exhibits; ferromagnetic-metal (Si and Be) with 5.2 and 3 mu(B); dilute-magnetic semiconductor (B and N) with 3 and 7 mu(B) magnetic moments, respectively. In the case of B or N atoms replacing the native C atom, the down-spin channel yields about 1 eV band gap. Interestingly, replacing the Na atoms in the native Na2C lattice with the Li can result in the formation of magnetic topological insulator phase with nontrivial band gap in the down-spin channel (25 meV and 0.15 eV) and up-spin channel (0.75 eV), in addition exhibit 8 mu(B) magnetic moment in the ground state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486396100010	Publication Date	2019-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-8853	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.63	Times cited	13	Open Access
	Notes	; B. M. appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). We acknowledge OpenMX team for OpenMX code. ;			Approved	Most recent IF: 2.63
	Call Number	UA @ admin @ c:irua:163697			Serial	5408
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	Author	Khalili, M.; Daniels, L.; Lin, A.; Krebs, F.C.; Snook, A.E.; Bekeschus, S.; Bownel, W.B.; Miller, V.
	Title	Non-thermal plasma-induced immunogenic cell death in cancer			Type	A1 Journal article
	Year	2019	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	52	Issue	42	Pages	423001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recent advances in biomedical research in cancer immunotherapy have identified the use of an oxidative stress-based approach to treat cancers, which works by inducing immunogenic cell death (ICD) in cancer cells. Since the anti-cancer effects of non-thermal plasma (NTP) are largely attributed to the reactive oxygen and nitrogen species that are delivered to and generated inside the target cancer cells, it is reasonable to postulate that NTP would be an effective modality for ICD induction. NTP treatment of tumors has been shown to destroy cancer cells rapidly and, under specific treatment regimens, this leads to systemic tumorspecific immunity. The translational benefit of NTP for treatment of cancer relies on its ability to enhance the interactions between NTP-exposed minor cells and local immune cells which initiates subsequent protective immune responses. This review discusses results from recent investigations of NTP application to induce ICD in cancer cells. With further optimization of clinical devices and treatment protocols, NTP can become an essential part of the therapeutic armament against cancer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000479103100001	Publication Date	2019-07-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:161774			Serial	6313
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	Author	Gorbanev, Y.; Golda, J.; Gathen, V.S.; Bogaerts, A
	Title	Applications of the COST Plasma Jet: More than a Reference Standard			Type	A1 Journal article
	Year	2019	Publication	Plasma	Abbreviated Journal	Plasma
	Volume	2	Issue	3	Pages	316-327
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The rapid advances in the field of cold plasma research led to the development of many plasma jets for various purposes. The COST plasma jet was created to set a comparison standard between different groups in Europe and the world. Its physical and chemical properties are well studied, and diagnostics procedures are developed and benchmarked using this jet. In recent years, it has been used for various research purposes. Here, we present a brief overview of the reported applications of the COST plasma jet. Additionally, we discuss the chemistry of the plasma-liquid systems with this plasma jet, and the properties that make it an indispensable system for plasma research.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2019-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2571-6182	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes	We would like to thank Deborah O’Connell (York Plasma Institute, Department of Physics, University of York, United Kingdom) and Angela Privat-Maldonado (PLASMANT, University of Antwerp) for useful discussions.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:161628			Serial	5287
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	Author	Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M.
	Title	Adsorption of molecules on C₃N nanosheet : a first-principles calculations			Type	A1 Journal article
	Year	2019	Publication	Chemical physics	Abbreviated Journal	Chem Phys
	Volume	526	Issue	526	Pages	110442
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000481606000006	Publication Date	2019-07-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0301-0104	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.767	Times cited	46	Open Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 1.767
	Call Number	UA @ admin @ c:irua:161779			Serial	5405
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	Author	Moro, G.; Bottari, F.; Sleegers, N.; Florea, A.; Cowen, T.; Moretto, L.M.; Piletsky, S.; De Wael, K.
	Title	Conductive imprinted polymers for the direct electrochemical detection of beta-lactam antibiotics: The case of cefquinome			Type	A1 Journal article
	Year	2019	Publication	Sensors and actuators : B : chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	297	Issue	297	Pages	126786
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A biomimetic sensor for cefquinome (CFQ) was designed at multi-walled carbon nanotubes modified graphite screen-printed electrodes (MWCNTs-G-SPEs) as a proof-of-concept for the creation of a sensors array for beta-lactam antibiotics detection in milk. The sensitive and selective detection of antibiotic residues in food and environment is a fundamental step in the elaboration of prevention strategies to fight the insurgence of antimicrobial resistance (AMR) as recommended by authorities around the world (EU, WHO, FDA). The detection strategy is based on the characteristic electrochemical fingerprint of the target antibiotic cefquinome. A conducive electropolymerized molecularly imprinted polymer (MIP) coupled with MWCNTs was found to be the optimal electrode modifier, able to provide an increased selectivity and sensitivity for CFQ detection. The design of CFQ-MIP was facilitated by the rational selection of the monomer, 4-aminobenzoic acid (4-ABA). The electropolymerization process of 4-ABA have not been fully elucidated yet; for this reason a thorough study and optimization of electropolymerization conditions was performed to obtain a conducive and stable poly(4-ABA) film. The modified electrodes were characterized by electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and cyclic voltammetry (CV). CFQ-MIP were synthesized at MWCNT-G-SPEs by electropolyrnerization in pH approximate to 1 (0.1 M sulphuric acid) with a monomer:template ratio of 5:1. Two different analytical protocols were tested (single and double step detection) to minimize unspecific adsorptions and improve the sensitivity. Under optimal conditions, the lowest CFQ concentration detectable by square wave voltammetry (SWV) at the modified sensor was 50 nM in 0.1 M phosphate buffer pH 2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000478562700020	Publication Date	2019-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-4005	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.401	Times cited	4	Open Access
	Notes	; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223. This work was also supported by FWO. ;			Approved	Most recent IF: 5.401
	Call Number	UA @ admin @ c:irua:161777			Serial	5549
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	Author	Milis, K.; Peremans, H.; Springael, J.; Van Passel, S.
	Title	Win-win possibilities through capacity tariffs and battery storage in microgrids			Type	A1 Journal article
	Year	2019	Publication	Renewable & Sustainable Energy Reviews	Abbreviated Journal	Renew Sust Energ Rev
	Volume	113	Issue	113	Pages	109238
	Keywords	A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	This paper investigates the impact of capacity tariff design on microgrids. While the possible benefits for utilities of capacity tariffs are well researched, comparatively little work has been done investigating the effects of capacity pricing on prosumers. Through simulating a grid connected microgrid and solving the day-ahead dispatch problem for a calendar year, we show that a well-designed capacity tariff will not only smooth out demand profiles, but could also lead to less erratic charge/discharge cycles in a real-time pricing scenario, lessening battery degradation. These results show that a properly designed capacity tariff has the potential to be beneficial for both the utilities as well as the battery-owning prosumer. Furthermore, we propose a new, heuristic approach to solve the day-ahead economic dispatch problem, which we prove to be effective and efficient. Additionally, we demonstrate that our novel approach does not impose mathematical restrictions such as continuous differentiability of the objective function. We show that the proposed capacity tariff achieves the stated aim of promoting battery storage uptake and that our novel method allows for compression and shorter run times.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000483422600019	Publication Date	2019-07-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1364-0321; 1879-0690	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.05	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 8.05
	Call Number	UA @ admin @ c:irua:160566			Serial	6279
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	Author	Mobaraki, A.; Sevik, C.; Yapicioglu, H.; Cakir, D.; Gulseren, O.
	Title	Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal
	Volume	100	Issue	3	Pages	035402
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalco-genides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory-based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber-type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectralenergy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473536400003	Publication Date	2019-07-02
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193764			Serial	8645
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	Author	Grunert, O.; Robles-Aguilar, A.A.; Hernandez-Sanabria, E.; Schrey, S.D.; Reheul, D.; Van Labeke, M.-C.; Vlaeminck, S.E.; Vanderkerckhove, T.G.L.; Mysara, M.; Monsieurs, P.; Temperton, V.M.; Boon, N.; Jablonowski, N.D.
	Title	Tomato plants rather than fertilizers drive microbial community structure in horticultural growing media			Type	A1 Journal article
	Year	2019	Publication	Scientific reports	Abbreviated Journal
	Volume	9	Issue		Pages	9561
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Synthetic fertilizer production is associated with a high environmental footprint, as compounds typically dissolve rapidly leaching emissions to the atmosphere or surface waters. We tested two recovered nutrients with slower release patterns, as promising alternatives for synthetic fertilizers: struvite and a commercially available organic fertilizer. Using these fertilizers as nitrogen source, we conducted a rhizotron experiment to test their effect on plant performance and nutrient recovery in juvenile tomato plants. Plant performance was significantly improved when organic fertilizer was provided, promoting higher shoot biomass. Since the microbial community influences plant nitrogen availability, we characterized the root-associated microbial community structure and functionality. Analyses revealed distinct root microbial community structure when different fertilizers were supplied. However, plant presence significantly increased the similarity of the microbial community over time, regardless of fertilization. Additionally, the presence of the plant significantly reduced the potential ammonia oxidation rates, implying a possible role of the rhizosheath microbiome or nitrification inhibition by the plant. Our results indicate that nitrifying community members are impacted by the type of fertilizer used, while tomato plants influenced the potential ammonia-oxidizing activity of nitrogen-related rhizospheric microbial communities. These novel insights on interactions between recovered fertilizers, plant and associated microbes can contribute to develop sustainable crop production systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473418000003	Publication Date	2019-07-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:160582			Serial	8674
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	Author	Sevik, C.; Çakir, D.
	Title	Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene			Type	A1 Journal article
	Year	2019	Publication	Physical review applied	Abbreviated Journal
	Volume	12	Issue	1	Pages	014001
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473312000001	Publication Date	2019-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193755			Serial	8640
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	Author	Khalilov, U.; Vets, C.; Neyts, E.C.
	Title	Catalyzed growth of encapsulated carbyne			Type	A1 Journal article
	Year	2019	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	153	Issue		Pages	1-5
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and ﬁrst-principles calculations. We ﬁnd that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we ﬁnd that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000485054200001	Publication Date	2019-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited		Open Access	Not_Open_Access
	Notes	Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the ﬁnancial support from the Fund of Scientiﬁc Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp.			Approved	Most recent IF: 6.337
	Call Number	PLASMANT @ plasmant @c:irua:160695			Serial	5187
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	Author	Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M.
	Title	Single-layer structures of a₁₀₀- and b₀₁₀-Gallenene : a tight-binding approach			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	28	Pages	15798-15804
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476603700057	Publication Date	2019-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	7	Open Access
	Notes	; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:161881			Serial	5427
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	Author	He, L.; Wang, H.; Chen, L.; Wang, X.; Xie, H.; Jiang, C.; Li, C.; Elibol, K.; Meyer, J.; Watanabe, K.; Taniguchi, T.; Wu, Z.; Wang, W.; Ni, Z.; Miao, X.; Zhang, C.; Zhang, D.; Wang, H.; Xie, X.
	Title	Isolating hydrogen in hexagonal boron nitride bubbles by a plasma treatment			Type	A1 Journal article
	Year	2019	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	10	Issue	1	Pages	2815
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Atomically thin hexagonal boron nitride (h-BN) is often regarded as an elastic film that is impermeable to gases. The high stabilities in thermal and chemical properties allow h-BN to serve as a gas barrier under extreme conditions. Here, we demonstrate the isolation of hydrogen in bubbles of h-BN via plasma treatment. Detailed characterizations reveal that the substrates do not show chemical change after treatment. The bubbles are found to withstand thermal treatment in air, even at 800°C. Scanning transmission electron microscopy investigation shows that the h-BN multilayer has a unique aligned porous stacking nature, which is essential for the character of being transparent to atomic hydrogen but impermeable to hydrogen molecules. In addition, we successfully demonstrated the extraction of hydrogen gases from gaseous compounds or mixtures containing hydrogen element. The successful production of hydrogen bubbles on h-BN flakes has potential for further application in nano/ micro-electromechanical systems and hydrogen storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473002500004	Publication Date	2019-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	8	Open Access	Not_Open_Access
	Notes	The work was partially supported by the National Key R&D program (Grant No. 2017YFF0206106), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), the National Science Foundation of China (Grant Nos. 51772317, 51302096), the Science and Technology Commission of Shanghai Municipality (Grant No. 16ZR1442700), the Hubei Provincial Natural Science Foundation of China (Grant No. ZRMS2017000370), and the Fundamental Research Funds of Wuhan City (No. 2016060101010075). K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan and JSPS KAKENHI Grant Numbers JP15K21722. C.L. acknowledges support from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grants No. 656378—Interfacial Reactions. L.H. acknowledges financial support from the program of China Scholarships Council (No. 201706160037). H.W. and D.Z. thank Y. Gu, Y. Ma, X. Chen (Shanghai Institute of Technical Physics, Chinese Academy of Sciences) for FTIR spectra measurement. L.C. and L.H. thank Q. Liu and Z. Liu (Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences) for measurement in XPS spectra and mass spectra.			Approved	Most recent IF: 12.124
	Call Number	EMAT @ emat @c:irua:160714			Serial	5191
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	Author	Crippa, F.; Rodriguez-Lorenzo, L.; Hua, X.; Goris, B.; Bals, S.; Garitaonandia, J.S.; Balog, S.; Burnand, D.; Hirt, A.M.; Haeni, L.; Lattuada, M.; Rothen-Rutishauser, B.; Petri-Fink, A.
	Title	Phase transformation of superparamagnetic iron oxide nanoparticles via thermal annealing : implications for hyperthermia applications			Type	A1 Journal article
	Year	2019	Publication	ACS applied nano materials	Abbreviated Journal
	Volume	2	Issue	2	Pages	4462-4470
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Magnetic hyperthermia has the potential to play an important role in cancer therapy and its efficacy relies on the nanomaterials selected. Superparamagnetic iron oxide nanoparticles (SPIONs) are excellent candidates due to the ability of producing enough heat to kill tumor cells by thermal ablation. However, their heating properties depend strongly on crystalline structure and size, which may not be controlled and tuned during the synthetic process; therefore, a postprocessing is needed. We show how thermal annealing can be simultaneously coupled with ligand exchange to stabilize the SPIONs in polar solvents and to modify their crystal structure, which improves hyperthermia behavior. Using high-resolution transmission electron microscopy, X-ray diffraction, Mossbauer spectroscopy, vibrating sample magnetometry, and lock-in thermography, we systematically investigate the impact of size and ligand exchange procedure on crystallinity, their magnetism, and heating ability. We describe a valid and simple approach to optimize SPIONs for hyperthermia by carefully controlling the size, colloidal stability, and crystallinity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477917700048	Publication Date	2019-06-27
	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	18	Open Access	Not_Open_Access
	Notes	; This work was supported by the Swiss National Science Foundation through the National Center of Competence in Research Bio-Inspired Materials, the Adolphe Merkle Foundation, the University of Fribourg, and the European Society for Molecular Imaging (Grant E141200643). ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:161927			Serial	5393
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	Author	Legrand, S.; van der Snickt, G.; Cagno, S.; Caen, J.; Janssens, K.
	Title	MA-XRF imaging as a tool to characterize the 16th century heraldic stained-glass panels in Ghent Saint Bavo Cathedral			Type	A1 Journal article
	Year	2019	Publication	Journal of cultural heritage	Abbreviated Journal
	Volume	40	Issue		Pages	163-168
	Keywords	A1 Journal article; Art; History; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
	Abstract	MA-XRF is a novel macroscopic imaging technique originally developed for easel paintings and recently made available to glass conservators. This paper discusses the first real-life contribution of MA-XRF imaging to a conservation intervention of stained-glass panels. The six panels under study belong to the cathedral building since their creation in 1555-1559 AD. MA-XRF appeared an outstanding tool for first-line screening of stained-glass windows, providing readily interpretable information on glass type, coloring and alteration processes. In particular, the chemical imaging technique allowed distinguishing unambiguously the surviving original glass panes from later additions, thereby ensuring a correct historical understanding. From a more practical point of view, the experiments supplied accurate schemes that can be directly incorporated in condition reports and assist designing the ensuing conservation approach. (C0 2019 Elsevier Masson SAS. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000491173800017	Publication Date	2019-06-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1296-2074	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:167564			Serial	8191
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	Author	Attri, P.; Bogaerts, A.
	Title	Perspectives of Plasma-treated Solutions as Anticancer Drugs			Type	A1 Journal article
	Year	2019	Publication	Anti-cancer agents in medicinal chemistry	Abbreviated Journal	Anti-Cancer Agent Me
	Volume	19	Issue	4	Pages	436-438
	Keywords	A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472726300001	Publication Date	2019-06-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1871-5206	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.598	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.598
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:160694			Serial	5189
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	Author	Piorra, A.; Hrkac, V.; Wolff, N.; Zamponi, C.; Duppel, V.; Hadermann, J.; Kienle, L.; Quandt, E.
	Title	(Ba_0.85Ca_0.15)(Ti_0.9Zr_0.1)O₃ thin films prepared by PLD : relaxor properties and complex microstructure			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	24	Pages	244103
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Ferroelectric lead-free thin films of the composition (Ba0.85Ca0.15)(Ti0.9Zr0.1)O-3 (BCZT) were deposited by pulsed laser deposition on Pt/TiO2/SiO2/Si substrates using a ceramic BCZT target prepared by a conventional solid state reaction. The target material itself shows a piezoelectric coefficient of d(33)=640pm/V. The (111) textured thin films possess a thickness of up to 1.1 mu m and exhibit a clamped piezoelectric response f of up to 190pm/V, a dielectric coefficient of (r)=2000 at room temperature, and a pronounced relaxor behavior. As indicated by transmission electron microscopy, the thin films are composed of longitudinal micrometersized columns with similar to 100nm lateral dimension that are separated at twin- and antiphase boundaries. The superposition phenomena according to this columnar growth were simulated based on suitable supercells. The major structural component is described as a tetragonal distorted variant of the perovskite parent type; however, frequently coherently intergrown nanodomains were observed indicating a much more complex structure that is characterized by a 7-layer modulation along the growth direction of the films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000474439600002	Publication Date	2019-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access
	Notes	; The authors want to thank Dr. Martina Luysberg and Dr. Lothar Houben from the Ernst Ruska Centre in Julich for discussion and CS-corrected microscopy. Funding of this work via the DFG (No. CRC1261) “Magnetoelectric Sensors: From Composite Materials to Biomagnetic Diagnostics” and the PAK902 is gratefully acknowledged. ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:161310			Serial	5399
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	Author	Neven, L.; Thiruvottriyur Shanmugam, S.; Rahemi, V.; Trashin, S.; Sleegers, N.; Carrion, E.N.; Gorun, S.M.; De Wael, K.
	Title	Optimized photoelectrochemical detection of essential drugs bearing phenolic groups			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	15	Pages	9962-9969
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The World Health Organization (WHO) model “List of Essential Medicines” includes among indispensable medicines antibacterials and pain and migraine relievers. Monitoring their concentration in the environment, while challenging, is important in the context of antibiotic resistance as well as their production of highly toxic compounds via hydrolysis. Traditional detection methods such as high-performance liquid chromatography (HPLC) or LC combined with tandem mass spectrometry or UV-vis spectroscopy are time-consuming, have a high cost, require skilled operators and are difficult to adapt for field operations. In contrast, (electrochemical) sensors have elicited interest because of their rapid response, high selectivity, and sensitivity as well as potential for on-site detection. Previously, we reported a novel sensor system based on a type II photosensitizer, which combines the advantages of enzymatic sensors (high sensitivity) and photoelectrochemical sensors (easy baseline subtraction). Under red-light illumination, the photosensitizer produces singlet oxygen which oxidizes phenolic compounds present in the sample. The subsequent reduction of the oxidized phenolic compounds at the electrode surface gives rise to a quantifiable photocurrent and leads to the generation of a redox cycle. Herein we report the optimization in terms of pH and applied potential of the photoelectrochemical detection of the hydrolysis product of paracetamol, i.e., 4-aminophenol (4-AP), and two antibacterials, namely, cefadroxil (CFD, beta-lactam antibiotic) and doxycycline (DXC, tetracycline antibiotic). The optimized conditions resulted in a detection limit of 0.2 mu mol L-1 for DXC, but in a 10 times higher sensitivity, 20 nmol L-1, for CFD. An even higher sensitivity, 7 nmol L-1, was noted for 4-AP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480499200086	Publication Date	2019-06-25
	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	2	Open Access
	Notes	; FWO and UA-BOF are acknowledged for financial support. The Center for Functional Materials of Seton Hall University is thanked for support (S.M.G. and E.N.C.). Joren Van Loon is thanked for the graphical abstract. This research was supported by the medium scale research infrastructure funding Hercules funding (SEM). ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:161831			Serial	5763
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	Author	Chen, Q.; Li, L.L.; Peeters, F.M.
	Title	Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	24	Pages	244303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000474439600026	Publication Date	2019-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	10	Open Access
	Notes	; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:161309			Serial	5417
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	Author	Albrecht, W.; Bladt, E.; Vanrompay, H.; Smith, J.D.; Skrabalak, S.E.; Bals, S.
	Title	*Thermal Stability of Gold/Palladium Octopods Studied in Situ* in 3D: Understanding Design Rules for Thermally Stable Metal Nanoparticles**			Type	A1 Journal article
	Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	13	Issue	13	Pages	6522-6530
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Multifunctional metal nanoparticles (NPs) such as anisotropic multimetallic NPs are crucial for boosting nanomaterial based applications. Advanced synthetic protocols exist to make a large variety of such nanostructures. However, a major limiting factor for the usability of them in real life applications is their stability. Here, we show that Au/Pd octopods, 8-branched nanocrystals with Oh symmetry, with only a low amount of Pd exhibited a high thermal stability and maintained strong plasmon resonances up to 600 ◦C. Furthermore, we study the influence of the composition, morphology and environment on the thermal stability and define key parameters for the design of thermally stable multifunctional NPs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473248300038	Publication Date	2019-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	46	Open Access	OpenAccess
	Notes	W. A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020. H. V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). E. B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). J. D. S. and S.E.S acknowledge funding from the US National Science Foundation (award number: CHE-1602476). The authors acknowledge funding from the European Commission Grant (EUSMI E180600101 to S. B. and S. E. S.) and European Research Council (ERC Starting Grant #335078-COLOURATOMS). Realnano 815128; sygma			Approved	Most recent IF: 13.942
	Call Number	EMAT @ emat @c:irua:161356			Serial	5285
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	Author	van Walsem, J.; Roegiers, J.; Modde, B.; Lenaerts, S.; Denys, S.
	Title	Proof of concept of an upscaled photocatalytic multi-tube reactor : a combined modelling and experimental study			Type	A1 Journal article
	Year	2019	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	378	Issue	378	Pages	122038
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Three upscaled multi-tube photocatalytic reactors designed for integration into HVAC (Heating, Ventilation and Air Conditioning) systems were proposed and evaluated using a CFD modelling approach, with emphasis on the flow, irradiation and concentration distribution in the reactor and hence, photocatalytic performance. Based on the obtained insights, the best reactor design was selected, further characterized and improved by an additional proof of concept study and eventually converted into practice. Subsequently, the scaled-up prototype was experimentally tested according to the CEN-EN-16846-1 standard (2017) for volatile organic compound (VOC) removal by an external scientific research center. The combined modelling and experimental approach used in this work, leads to essential insights into the design and assessment of photocatalytic reactors. Therefore, this study provides an essential step towards the optimization and commercialization of photocatalytic reactors for HVAC applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000487764800011	Publication Date	2019-06-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited		Open Access
	Notes	; J.V.W. acknowledges the Agentschap Innoveren & Ondernemen for a PhD fellowship. ;			Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:162190			Serial	5986
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	Author	Ma, X.; Beltran, V.; Ramer, G.; Pavlidis, G.; Parkinson, D.Y.; Thoury, M.; Meldrum, T.; Centrone, A.; Berrie, B.H.
	Title	Revealing the distribution of metal carboxylates in oil paint from the micro- to nanoscale			Type	A1 Journal article
	Year	2019	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal
	Volume	58	Issue	34	Pages	11652-11656
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Oil paints comprise pigments, drying oils, and additives that together confer desirable properties, but can react to form metal carboxylates (soaps) that may damage artworks over time. To obtain information on soap formation and aggregation, we introduce a new tapping-mode measurement paradigm for the photothermal induced resonance (PTIR) technique that enables nanoscale IR spectroscopy and imaging on highly heterogenous and rough paint thin sections. PTIR is used in combination with mu-computed tomography and IR microscopy to determine the distribution of metal carboxylates in a 23-year old oil paint of known formulation. Results show that heterogeneous agglomerates of Al-stearate and a Zn-carboxylate complex with Zn-stearate nano-aggregates in proximity are distributed randomly in the paint. The gradients of zinc carboxylates are unrelated to the Al-stearate distribution. These measurements open a new chemically sensitive nanoscale observation window on the distribution of metal soaps that can bring insights for understanding soap formation in oil paint.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000478409100001	Publication Date	2019-06-21
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:163573			Serial	8478
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	Author	Alaerts, L.; Van Acker, K.; Rousseau, S.; De Jaeger, S.; Moraga, G.; Dewulf, J.; De Meester, S.; Van Passel, S.; Compernolle, T.; Bachus, K.; Vrancken, K.; Eyckmans, J.
	Title	Towards a more direct policy feedback in circular economy monitoring via a societal needs perspective			Type	A1 Journal article
	Year	2019	Publication	Resources, conservation and recycling	Abbreviated Journal	Resour Conserv Recy
	Volume	149	Issue	149	Pages	363-371
	Keywords	A1 Journal article; Economics; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The increasing focus on circular economy at the level of governments and policy requires the development of appropriate indicators to effectively monitor the progress towards the circular economy. Currently two very different types of indicator areas are under development: (i) monitoring frameworks based on macro indicators that summarize the progress at (supra)national level, and (ii) micro indicators tailored towards assessing circularity at the level of products. It is not possible to obtain sufficiently direct feedback about the impact of policy interventions by either macro or micro indicators alone. In this paper, a conceptual approach is developed that aims to bridge the gap between the micro and macro level with meso level indicators, and thus ultimately deliver more direct feedback for policymakers, via the insertion of an extra level of meso indicators in between the macro and the micro level. These indicators have been extracted from a dedicated workshop that involved policy, sector and societal stakeholders. The aim of these indicators is to report on progress towards circular economy objectives based on the fulfillment of societal needs. In this way the consumption perspective is given a central position, and the role of circular business models is acknowledged. Following the development of the concept, the next steps towards tailored, flexible and agile monitoring frameworks for circular economy at (supra)national and regional level are outlined. The paper concludes with an illustrative example of the framework applied to the mobility system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000483414300034	Publication Date	2019-06-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-3449	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.313	Times cited	1	Open Access
	Notes	; The authors are very grateful for financial support received from the Flemish administration via the Steunpunt Circulaire Economie (Policy Research Centre Circular Economy). This publication contains the opinions of the authors, not that of the Flemish administration. The Flemish administration will not carry any liability with respect to the use that can be made of the produced data or conclusions. The authors are also grateful to the numerous stakeholders for extended discussions and comments. ;			Approved	Most recent IF: 3.313
	Call Number	UA @ admin @ c:irua:162774			Serial	6271
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	Author	Vandewalle, L.A.; Gonzalez-Quiroga, A.; Perreault, P.; Van Geem, K.M.; Marin, G.B.
	Title	Process intensification in a gas–solid vortex unit : computational fluid dynamics model based analysis and design			Type	A1 Journal article
	Year	2019	Publication	Industrial and engineering chemistry research	Abbreviated Journal
	Volume	58	Issue	28	Pages	12751-12765
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The process intensification abilities of gas–solid vortex units (GSVU) are very promising for gas–solid processes. By working in a centrifugal force field, much higher gas–solid slip velocities can be obtained compared to gravitational fluidized beds, resulting in a significant increase in heat and mass transfer rates. In this work, local azimuthal and radial particle velocities for an experimental GSVU are simulated using the Euler–Euler framework in OpenFOAM and compared with particle image velocimetry measurements. With the validated model, the effect of the particle diameter, number of inlet slots and reactor length on the bed hydrodynamics is assessed. Starting from 1g-Geldart-B type particles, increasing the particle diameter or density, increasing the number of inlet slots or increasing the gas injection velocity leads to an increased bed stability and uniformity. However, a trade-off has to be made since increased bed stability and uniformity lead to higher shear stresses and attrition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476686000027	Publication Date	2019-06-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0888-5885; 1520-5045	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:162122			Serial	8416
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