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	Author	Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M.
	Title	Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap			Type	A1 Journal article
	Year	2021	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000737988100001	Publication Date	2021-12-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.353	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:184725			Serial	6987
Permanent link to this record



	Author	Aucar Boidi, N.; Fernández García, H.; Nunez-Fernandez, Y.; Hallberg, K.
	Title	In-gap band in the one-dimensional two-orbital Kanamori-Hubbard model with interorbital Coulomb interaction			Type	A1 Journal article
	Year	2021	Publication	Physical review research	Abbreviated Journal
	Volume	3	Issue	4	Pages	043213
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori-Hubbard model, one of the well-established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the density matrix renormalization group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band with increasing the interorbital Coulomb interaction V. We analyze the composition of the DOS by projecting it onto different local excitations, and we observe that for large dopings these in-gap excitations are formed mainly by interorbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction J increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multiorbital compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000736651500002	Publication Date	2021-12-23
	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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:184836			Serial	8073
Permanent link to this record



	Author	Thiruvottriyur Shanmugam, S.; Van Echelpoel, R.; Boeye, G.; Eliaerts, J.; Samanipour, M.; Ching, H.Y.V.; Florea, A.; Van Doorslaer, S.; Van Durme, F.; Samyn, N.; Parrilla, M.; De Wael, K.
	Title	Towards developing a screening strategy for ecstasy : revealing the electrochemical profile			Type	A1 Journal article
	Year	2021	Publication	Chemelectrochem	Abbreviated Journal	Chemelectrochem
	Volume	8	Issue	24	Pages	4826-4834
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	This article describes the development of an electrochemical screening strategy for 3,4-methylenedioxymethamphetamine (MDMA), the regular psychoactive compound in ecstasy (XTC) pills. We have investigated the specific electrochemical profile of MDMA and its electro-oxidation mechanisms at disposable graphite screen-printed electrodes. We have proved that the formation of a radical cation and subsequent reactions are indeed responsible for the electrode surface passivation, as evidenced by using electron paramagnetic resonance spectroscopy and electrochemistry. Thereafter, pure cutting agents and MDMA as well as simulated binary mixtures of compounds with MDMA were subjected to square wave voltammetry at pH 7 to understand the characteristic electrochemical profile. An additional measurement at pH 12 was able to resolve false positives and negatives occurring at pH 7. Finally, validation of the screening strategy was done by measuring a set of ecstasy street samples. Overall, our proposed electrochemical screening strategy has been demonstrated for the rapid, sensitive, and selective detection of MDMA, resolving most of the false positives and negatives given by the traditional Marquis color tests, thus exhibiting remarkable promises for the on-site screening of MDMA.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000735883700020	Publication Date	2021-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-0216	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.136	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.136
	Call Number	UA @ admin @ c:irua:184371			Serial	8680
Permanent link to this record



	Author	Gerrits, N.
	Title	Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	12	Issue	51	Pages	12157-12164
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000734045900001	Publication Date	2021-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.353	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:184717			Serial	7413
Permanent link to this record



	Author	Chen, B.; Gauquelin, N.; Green, R.J.; Verbeeck, J.; Rijnders, G.; Koster, G.
	Title	Asymmetric Interfacial Intermixing Associated Magnetic Coupling in LaMnO3/LaFeO3 Heterostructures			Type	A1 Journal article
	Year	2021	Publication	Frontiers in physics	Abbreviated Journal	Front. Phys.
	Volume	9	Issue		Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The structural and magnetic properties of LaMnO<sub>3</sub>/LaFeO<sub>3</sub>(LMO/LFO) heterostructures are characterized using a combination of scanning transmission electron microscopy, electron energy-loss spectroscopy, bulk magnetometry, and resonant x-ray reflectivity. Unlike the relatively abrupt interface when LMO is deposited on top of LFO, the interface with reversed growth order shows significant cation intermixing of Mn<sup>3+</sup>and Fe<sup>3+</sup>, spreading ∼8 unit cells across the interface. The asymmetric interfacial chemical profiles result in distinct magnetic properties. The bilayer with abrupt interface shows a single magnetic hysteresis loop with strongly enhanced coercivity, as compared to the LMO plain film. However, the bilayer with intermixed interface shows a step-like hysteresis loop, associated with the separate switching of the “clean” and intermixed LMO sublayers. Our study illustrates the key role of interfacial chemical profile in determining the functional properties of oxide heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000745284500001	Publication Date	2021-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2296-424X	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited	1	Open Access	OpenAccess
	Notes	This work is supported by the international M-ERA.NET project SIOX (project 4288) and H2020 project ULPEC (project 732642). The X-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. NG and JV acknowledge funding from GOA project “Solarpaint” of the University of Antwerp. RG was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC). Part of the research described in this paper was performed at the Canadian Light Source, a national research facility of the University of Saskatchewan, which is supported by the Canada Foundation for Innovation (CFI), NSERC, the National Research Council (NRC), the Canadian Institutes of Health Research (CIHR), the Government of Saskatchewan, and the University of Saskatchewan.			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:185176			Serial	6901
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	Author	Bollen, E.; Pagan, B.R.; Kuijpers, B.; Van Hoey, S.; Desmet, N.; Hendrix, R.; Dams, J.; Seuntjens, P.
	Title	A database system for querying of river networks : facilitating monitoring and prediction applications			Type	A1 Journal article
	Year	2021	Publication	Water Science And Technology-Water Supply	Abbreviated Journal	Water Sci Tech-W Sup
	Volume		Issue		Pages
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The increasing availability of real-time in situ measurements and remote sensing observations have the potential to contribute to the optimization of water resources management. Global challenges such as climate change, intensive agriculture and urbanization put a high pressure on our water resources. Due to recent innovations in measuring both water quantity and quality, river systems can now be monitored in real time at an unprecedented spatial and temporal scale. To interpret the sensor measurements and remote sensing observations additional data for example on: the location of the measurement, upstream and downstream catchment characteristics, horizontal ellipsis are required. In this paper, we present a data management system to support flow-path related functionality for decision making and prediction modelling. Adding meta data sets and facilitating (near) real-time processing of sensor data questions are key concepts for the systems. The potential of the database framework for hydrological applications is demonstrated using different applications for the river system of Flanders. In one, the database framework is used to simulate the daily discharge for each segment within a catchment using a simple data-driven approach. The presented system is useful for numerous applications including pollution tracking, alerting and inter-sensor validation in river systems, or related networks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000729755100001	Publication Date	2021-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1606-9749	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	0.573	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 0.573
	Call Number	UA @ admin @ c:irua:184814			Serial	7387
Permanent link to this record



	Author	Biswas, A.N.; Winter, L.R.; Loenders, B.; Xie, Z.; Bogaerts, A.; Chen, J.G.
	Title	Oxygenate Production from Plasma-Activated Reaction of CO₂and Ethane			Type	A1 Journal article
	Year	2021	Publication	Acs Energy Letters	Abbreviated Journal	Acs Energy Lett
	Volume		Issue		Pages	236-241
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Upgrading ethane with CO2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Nonthermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C1−C5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO2 under mild conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000732435700001	Publication Date	2021-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2380-8195	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	Basic Energy Sciences, DE-SC0012704 ; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; National Science Foundation, DGE 16-44869 ; This research was supported by the U.S. Department of Energy, Oﬃce of Basic Energy Sciences, Catalysis Science Program (grant no. DE-SC0012704). L.R.W. acknowledges the U.S. National Science Foundation Graduate Research Fellowship Program grant number DGE 16-44869. B.L. and A.B. acknowledge support from the FWO-SBO project PLASMA240			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:184812			Serial	6897
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	Author	Zheng, Y.-R.; Vernieres, J.; Wang, Z.; Zhang, K.; Hochfilzer, D.; Krempl, K.; Liao, T.-W.; Presel, F.; Altantzis, T.; Fatermans, J.; Scott, S.B.; Secher, N.M.; Moon, C.; Liu, P.; Bals, S.; Van Aert, S.; Cao, A.; Anand, M.; Nørskov, J.K.; Kibsgaard, J.; Chorkendorff, I.
	Title	Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts			Type	A1 Journal article
	Year	2021	Publication	Nature Energy	Abbreviated Journal	Nat Energy
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	Development of low-cost and high-performance oxygen evolution reaction catalysts is key to implementing polymer electrolyte membrane water electrolyzers for hydrogen production. Iridium-based oxides are the state-of-the-art acidic oxygen evolution reactio catalysts but still suffer from inadequate activity and stability, and iridium's scarcity motivates the discovery of catalysts with lower iridium loadings. Here we report a mass-selected iridium-tantalum oxide catalyst prepared by a magnetron-based cluster source with considerably reduced noble-metal loadings beyond a commercial IrO2 catalyst. A sensitive electrochemistry/mass-spectrometry instrument coupled with isotope labelling was employed to investigate the oxygen production rate under dynamic operating conditions to account for the occurrence of side reactions and quantify the number of surface active sites. Iridium-tantalum oxide nanoparticles smaller than 2 nm exhibit a mass activity of 1.2 ± 0.5 kA “g” _“Ir” ^“-1” and a turnover frequency of 2.3 ± 0.9 s-1 at 320 mV overpotential, which are two and four times higher than those of mass-selected IrO2, respectively. Density functional theory calculations reveal that special iridium coordinations and the lowered aqueous decomposition free energy might be responsible for the enhanced performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000728458000001	Publication Date	2021-12-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2058-7546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	95	Open Access	OpenAccess
	Notes	Y.-R.Z. and Z.W acknowledge funding from the Toyota Research Institute. This project has received funding from VILLUM FONDEN (grant no. 9455) and the European Research Council under the European Union’s Horizon 2020 research and innovation programme (grants no. 741860-CLUNATRA, no. 815128−REALNANO and no. 770887−PICOMETRICS). S.B. and S.V.A. acknowledge funding from the Research Foundation Flanders (FWO, G026718N and G050218N). T.A. acknowledges the University of Antwerp Research Fund (BOF). STEM measurements were supported by the European Union's Horizon 2020 Research Infrastructure-Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3.; sygmaSB			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:184794			Serial	6903
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	Author	Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H.
	Title	Interface-dependent phononic and optical properties of GeO/MoSO heterostructures			Type	A1 Journal article
	Year	2021	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000738899600001	Publication Date	2021-12-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 7.367
	Call Number	UA @ admin @ c:irua:184722			Serial	6998
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	Author	Sun, P.Z.; Yagmurcukardes, M.; Zhang, R.; Kuang, W.J.; Lozada-Hidalgo, M.; Liu, B.L.; Cheng, H.-M.; Wang, F.C.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K.
	Title	Exponentially selective molecular sieving through angstrom pores			Type	A1 Journal article
	Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	12	Issue	1	Pages	7170
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional crystals with angstrom-scale pores are widely considered as candidates for a next generation of molecular separation technologies aiming to provide extreme, exponentially large selectivity combined with high flow rates. No such pores have been demonstrated experimentally. Here we study gas transport through individual graphene pores created by low intensity exposure to low kV electrons. Helium and hydrogen permeate easily through these pores whereas larger species such as xenon and methane are practically blocked. Permeating gases experience activation barriers that increase quadratically with molecules' kinetic diameter, and the effective diameter of the created pores is estimated as similar to 2 angstroms, about one missing carbon ring. Our work reveals stringent conditions for achieving the long sought-after exponential selectivity using porous two-dimensional membranes and suggests limits on their possible performance. Two-dimensional membranes with angstrom-sized pores are predicted to combine high permeability with exceptional selectivity, but experimental demonstration has been challenging. Here the authors realize angstrom-sized pores in monolayer graphene and demonstrate gas transport with activation barriers increasing quadratically with the molecular kinetic diameter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000728562700016	Publication Date	2021-12-09
	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	10	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:184840			Serial	6989
Permanent link to this record



	Author	Mustonen, K.; Hofer, C.; Kotrusz, P.; Markevich, A.; Hulman, M.; Mangler, C.; Susi, T.; Pennycook, T.J.; Hricovini, K.; Richter, C.M.; Meyer, J.C.; Kotakoski, J.; Skákalová, V.
	Title	Towards Exotic Layered Materials: 2D Cuprous Iodide			Type	A1 Journal article
	Year	2021	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume		Issue		Pages	2106922
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is increased. So far, only a few dozen 2D crystals have been extracted from materials that exhibit a layered phase in ambient conditions, omitting entirely the large number of layered materials that may exist in other temperatures and pressures. Here, we demonstrate how these structures can be stabilized in 2D van der Waals stacks under room temperature via growing them directly in graphene encapsulation by using graphene oxide as the template material. Specifically, we produce an ambient stable 2D structure of copper and iodine, a material that normally only occurs in layered form at elevated temperatures between 645 and 675 K. Our results establish a simple route to the production of more exotic phases of materials that would otherwise be difficult or impossible to stabilize for experiments in ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744012500001	Publication Date	2021-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited		Open Access	OpenAccess
	Notes	We acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme Grant agreements No.~756277-ATMEN (A.M. and T.S.) and No.802123-HDEM (C.H. and T.J.P.). Computational resources from the Vienna Scientific Cluster (VSC) are gratefully acknowledged. V.S. was supported by the Austrian Science Fund (FWF) (project no. I2344-N36), the Slovak Research and Development Agency (APVV-16-0319), the project CEMEA of the Slovak Academy of Sciences, ITMS project code 313021T081 of the Research & Innovation Operational Programme and from the V4-Japan Joint Research Program (BGapEng). J.K. acknowledges the FWF funding within project P31605-N36 and M.H. the funding from Slovak Research and Development Agency via the APVV-15-0693 and APVV-19-0365 project grants. Danubia NanoTech s.r.o. has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 101008099 (CompSafeNano project) and also thanks Mr. Kamil Bernath for his support.			Approved	Most recent IF: 19.791
	Call Number	EMAT @ emat @c:irua:183956			Serial	6834
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	Author	Lee, Y.; Forte, J.D.'arf S.; Chaves, A.; Kumar, A.; Tran, T.T.; Kim, Y.; Roy, S.; Taniguchi, T.; Watanabe, K.; Chernikov, A.; Jang, J.I.; Low, T.; Kim, J.
	Title	Boosting quantum yields in two-dimensional semiconductors via proximal metal plates			Type	A1 Journal article
	Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	12	Issue	1	Pages	7095
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The short exciton lifetime and strong exciton-exciton interaction in transition metal dichalcogenides limit the efficiency of exciton emission. Here, the authors show that exciton-exciton interaction in monolayer WS2 can be screened using proximal metal plates, leading to an improved quantum yield. Monolayer transition metal dichalcogenides (1L-TMDs) have tremendous potential as atomically thin, direct bandgap semiconductors that can be used as convenient building blocks for quantum photonic devices. However, the short exciton lifetime due to the defect traps and the strong exciton-exciton interaction in TMDs has significantly limited the efficiency of exciton emission from this class of materials. Here, we show that exciton-exciton interaction in 1L-WS2 can be effectively screened using an ultra-flat Au film substrate separated by multilayers of hexagonal boron nitride. Under this geometry, induced dipolar exciton-exciton interaction becomes quadrupole-quadrupole interaction because of effective image dipoles formed within the metal. The suppressed exciton-exciton interaction leads to a significantly improved quantum yield by an order of magnitude, which is also accompanied by a reduction in the exciton-exciton annihilation (EEA) rate, as confirmed by time-resolved optical measurements. A theoretical model accounting for the screening of the dipole-dipole interaction is in a good agreement with the dependence of EEA on exciton densities. Our results suggest that fundamental EEA processes in the TMD can be engineered through proximal metallic screening, which represents a practical approach towards high-efficiency 2D light emitters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000728559600014	Publication Date	2021-12-07
	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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:184870			Serial	7566
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	Author	Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D.
	Title	Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66			Type	A1 Journal article
	Year	2021	Publication	Journal Of The American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume		Issue		Pages	jacs.1c05357
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The differentiation between missing linker defects and missing cluster defects in MOFs is difficult, thereby limiting the ability to correlate materials properties to a specific type of defects. Herein, we present a novel and easy synthesis strategy for the creation of solely “missing cluster defects” by preparing mixed-metal (Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn nodes. The resulting material has the reo UiO-66 structure, typical for well-defined missing cluster defects. The missing clusters are thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM at a low dose (1.5 pA), and XANES/EXAFS analysis. We show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster UiO-66 in CO2 sorption and heterogeneous catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000730569500001	Publication Date	2021-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	29	Open Access	OpenAccess
	Notes	Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB			Approved	Most recent IF: 13.858
	Call Number	EMAT @ emat @c:irua:183951			Serial	6833
Permanent link to this record



	Author	Sethu, K.K.V.; Ghosh, S.; Couet, S.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K.
	Title	Optimization of tungsten beta-phase window for spin-orbit-torque magnetic random-access memory			Type	A1 Journal article
	Year	2021	Publication	Physical Review Applied	Abbreviated Journal	Phys Rev Appl
	Volume	16	Issue	6	Pages	064009
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Switching induced by spin-orbit torque (SOT) is being vigorously explored, as it allows the control of magnetization using an in-plane current, which enables a three-terminal magnetic-tunnel-junction geometry with isolated read and write paths. This significantly improves the device endurance and the read stability, and allows reliable subnanosecond switching. Tungsten in the beta phase, beta-W, has the largest reported antidamping SOT charge-to-spin conversion ratio (theta(AD) approximate to -60%) for heavy metals. However, beta-W has a limitation when one is aiming for reliable technology integration: the beta phase is limited to a thickness of a few nanometers and enters the alpha phase above 4 nm in our samples when industry-relevant deposition tools are used. Here, we report our approach to extending the range of beta-W, while simultaneously improving the SOT efficiency by introducing N and O doping of W. Resistivity and XRD measurements confirm the extension of the beta phase from 4 nm to more than 10 nm, and transport characterization shows an effective SOT efficiency larger than -44.4% (reaching approximately -60% for the bulk contribution). In addition, we demonstrate the possibility of controlling and enhancing the perpendicular magnetic anisotropy of a storage layer (Co-Fe-B). Further, we integrate the optimized W(O, N) into SOT magnetic random-access memory (SOT-MRAM) devices and project that, for the same thickness of SOT material, the switching current decreases by 25% in optimized W(O, N) compared with our standard W. Our results open the path to using and further optimizing W for integration of SOT-MRAM technology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000729005800002	Publication Date	2021-12-03
	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	4.808	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ admin @ c:irua:184832			Serial	7007
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	Author	Altantzis, T.; Wang, D.; Kadu, A.; van Blaaderen, A.; Bals, S.
	Title	Optimized 3D Reconstruction of Large, Compact Assemblies of Metallic Nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	47	Pages	26240-26246
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	3D characterization of assemblies of nanoparticles is of great importance to determine their structure-property connection. Such investigations become increasingly more challenging when the assemblies become larger and more compact. In this paper, we propose an optimized approach for electron tomography to minimize artefacts related to beam broadening in High Angle Annular Dark-Field Scanning Transmission Electron Microscopy mode. These artefacts are typically present at one side of the reconstructed 3D data set for thick nanoparticle assemblies. To overcome this problem, we propose a procedure in which two tomographic tilt series of the same sample are acquired. After acquiring the first series, the sample is flipped over 180o, and a second tilt series is acquired. By merging the two reconstructions, blurring in the reconstructed volume is minimized. Next, this approach is combined with an advanced three-dimensional reconstruction algorithm yielding quantitative structural information. Here, the approach is applied to a thick and compact assembly of spherical Au nanoparticles, but the methodology can we used to investigate a broad range of samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000752810100031	Publication Date	2021-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	4	Open Access	OpenAccess
	Notes	This work was supported by the European Research Council (grant No. 815128−REALNANO to S.B.). T.A. acknowledges the University of Antwerp Research fund (BOF). D.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union’s Seventh Framework Program (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom).; sygmaSB			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:185224			Serial	6904
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	Author	Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J.
	Title	Plasma–liquid interactions			Type	A1 Journal Article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	20	Pages	200401
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-11-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979	ISBN		Additional Links	UA library record
	Impact Factor	2.068	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.068
	Call Number	PLASMANT @ plasmant @c:irua:184245			Serial	6830
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	Author	Baij, L.; Liu, C.; Buijs, J.; Alvarez Martin, A.; Westert, D.; Raven, L.; Geels, N.; Noble, P.; Sprakel, J.; Keune, K.
	Title	Understanding and optimizing Evolon® CR for varnish removal from oil paintings			Type	A1 Journal article
	Year	2021	Publication	Heritage science	Abbreviated Journal
	Volume	9	Issue	1	Pages	155-17
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-11-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7445	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:183747			Serial	8707
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	Author	Shi, R.; Choudhuri, D.; Kashiwar, A.; Dasari, S.; Wang, Y.; Banerjee, R.; Banerjee, D.
	Title	α phase growth and branching in titanium alloys			Type	A1 Journal article
	Year	2021	Publication	Philosophical magazine	Abbreviated Journal	Philos Mag
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The morphology and spatial distribution of alpha (α) precipitates have been mapped as a function of Mo content in Ti-Mo binary alloys employing a combinatorial approach. Heat-treatments were carried out on compositionally graded Ti-xMo samples processed using a rapid throughput laser engineered net shape (LENS) process. The composition space spans 1.5 at% to 6 at% Mo with ageing at 750°C, 650°C and 600°C following a β solution treatment. Three distinct regimes of α morphology and distribution were observed. These are colony-dominated microstructures originating from grain boundary α allotriomorphs, bundles of intragranular α laths, and homogeneously distributed individual fine-scale α laths. Branching of the α precipitates was observed in all these domains in a manner reminiscent of solid-state dendritic growth. The phenomenon is particularly apparent at low volume fractions of α. Similar features are present in a wide variety of alloy compositions. 3-dimensional features of such branched structures have been analysed. Simulation of the branching process by phase field methods incorporating anisotropy in the α/β interface energy and elasticity suggests that it can be initiated at growth ledges present at broad faces of the α laths, driven by the enhancement of the diffusion flux at these steps. The dependence of branching on various parameters such as supersaturation and diffusivity, and microstructural features like ledge height and distribution and the presence of adjacent α variants has been evaluated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000722082700001	Publication Date	2021-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1478-6435	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.505	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.505
	Call Number	UA @ admin @ c:irua:183616			Serial	6849
Permanent link to this record



	Author	Walters, A.A.; Santacana-Font, G.; Li, J.; Routabi, N.; Qin, Y.; Claes, N.; Bals, S.; Tzu-Wen Wang, J.; Al-Jamal, K.T.
	Title	Nanoparticle-MediatedIn SituMolecular Reprogramming of Immune Checkpoint Interactions for Cancer Immunotherapy			Type	A1 Journal article
	Year	2021	Publication	Acs Nano	Abbreviated Journal	Acs Nano
	Volume	15	Issue	11	Pages	17549-17564
	Keywords	A1 Journal article; Pharmacology. Therapy; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Immune checkpoint blockade involves targeting immune regulatory molecules with antibodies. Preclinically, complex multiantibody regimes of both inhibitory and stimulatory targets are a promising candidate for the next generation of immunotherapy. However, in this setting, the antibody platform may be limited due to excessive toxicity caused by off target effects as a result of systemic administration. RNA can be used as an alternate to antibodies as it can both downregulate immunosuppressive checkpoints (siRNA) or induce expression of immunostimulatory checkpoints (mRNA). In this study, we demonstrate that the combination of both siRNA and mRNA in a single formulation can simultaneously knockdown and induce expression of immune checkpoint targets, thereby reprogramming the tumor microenvironment from immunosuppressive to immunostimulatory phenotype. To achieve this, RNA constructs were synthesized and formulated into stable nucleic acid lipid nanoparticles (SNALPs); the SNALPs produced were 140−150 nm in size with >80% loading efficiency. SNALPs could transfect macrophages and B16F10 cells in vitro resulting in 75% knockdown of inhibitory checkpoint (PDL1) expression and simultaneously express high levels of stimulatory checkpoint (OX40L) with minimal toxicity. Intratumoral treatment with the proposed formulation resulted in statistically reduced tumor growth, a greater density of CD4+ and CD8+ infiltrates in the tumor, and immune activation within tumor-draining lymph nodes. These data suggest that a single RNA-based formulation can successfully reprogram multiple immune checkpoint interactions on a cellular level. Such a candidate may be able to replace future immune checkpoint therapeutic regimes composed of both stimulatory- and inhibitory-receptor-targeting antibodies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000747115200039	Publication Date	2021-11-23
	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	11	Open Access	OpenAccess
	Notes	A.A.W. is the grateful recipient of a Maplethorpe Fellowship. K.A.J. acknowledges funding from the British Council (Newton Fund, 337313), Wellcome Trust (WT103913), and the Cancer Research UK King’s Health Partners Centre at King’s College London. Financial support is acknowledged from the European Commission under the Horizon 2020 Programme, by means of Grant Agreement No. 731019 (EUSMI). Images were drawn on BioRender.com.			Approved	Most recent IF: 13.942
	Call Number	EMAT @ emat @c:irua:183950			Serial	6829
Permanent link to this record



	Author	Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X.
	Title	Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges			Type	A1 Journal article
	Year	2021	Publication	Physics Of Plasmas	Abbreviated Journal	Phys Plasmas
	Volume	28	Issue	11	Pages	113504-113510
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000760326100004	Publication Date	2021-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1070-664x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.115	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.115
	Call Number	UA @ admin @ c:irua:187245			Serial	7974
Permanent link to this record



	Author	Puglisi, A.; Bassini, S.; Reimhult, E.
	Title	Cyclodextrin-appended superparamagnetic iron oxide nanoparticles as cholesterol-mopping agents			Type	A1 Journal article
	Year	2021	Publication	Frontiers In Chemistry	Abbreviated Journal	Front Chem
	Volume	9	Issue		Pages	795598
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Cholesterol plays a crucial role in major cardiovascular and neurodegenerative diseases, including Alzheimer’s disease and rare genetic disorders showing altered cholesterol metabolism. Cyclodextrins (CDs) have shown promising therapeutic efficacy based on their capacity to sequester and mobilise cholesterol. However, the administration of monomeric CDs suffers from several drawbacks due to their lack of specificity and poor pharmacokinetics. We present core-shell superparamagnetic iron oxide nanoparticles (SPIONs) functionalised with CDs appended to poly (2-methyl-2-oxazoline) polymers grafted in a dense brush to the iron oxide core. The CD-decorated nanoparticles (CySPIONs) are designed so that the macrocycle is specifically cleaved off the nanoparticle’s shell at a slightly acidic pH. In the intended use, free monomeric CDs will then mobilise cholesterol out of the lysosome to the cytosol and beyond through the formation of an inclusion complex. Hence, its suitability as a therapeutic platform to remove cholesterol in the lysosomal compartment. Synthesis and full characterization of the polymer as well as of the core-shell SPION are presented. Cholesterol-binding activity is shown through an enzymatic assay.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2296-2646	ISBN		Additional Links	UA library record
	Impact Factor	3.994	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.994
	Call Number	UA @ admin @ c:irua:192273			Serial	7749
Permanent link to this record



	Author	Mushtaq, A.; Pradhan, B.; Kushavah, D.; Zhang, Y.; Wolf, M.; Schrenker, N.; Fron, E.; Bals, S.; Hofkens, J.; Debroye, E.; Pal, S.K.
	Title	Third-Order Nonlinear Optical Properties and Saturation of Two-Photon Absorption in Lead-Free Double Perovskite Nanocrystals under Femtosecond Excitation			Type	A1 Journal article
	Year	2021	Publication	Acs Photonics	Abbreviated Journal	Acs Photonics
	Volume	8	Issue	11	Pages	3365-3374
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Lead halide perovskites have been widely explored in the field of photovoltaics, light-emitting diodes, and lasers due to their outstanding linear and nonlinear optical (NLO) properties. But, the presence of lead toxicity and low chemical stability remain serious concerns. Lead-free double perovskite with excellent optical properties and chemical stability could be an alternative. However, proper examination of the NLO properties of such a material is crucial to identify their utility for future nonlinear device applications. Herein, we have made use of femtosecond (fs) Z-scan technique to explore the NLO properties of Cs2AgIn0.9Bi0.1Cl6 nanocrystals (NCs). Our measurements suggest that under nonresonant fs excitation, perovskite NCs exhibit strong twophoton absorption (TPA). The observed saturation of TPA at high light intensities has been explained by a customized model. Furthermore, we have demonstrated a change in the nonlinear refractive index of the NCs under varying input intensities. The strong TPA absorption of lead-free double perovskite NCs could be used for Kerr nonlinearity-based nonlinear applications such as optical shutters for picosecond lasers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000757024100028	Publication Date	2021-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2330-4022	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.756	Times cited	25	Open Access	OpenAccess
	Notes	A.M. is thankful to IIT Mandi for his fellowship and Advanced Materials Research Centre for the experimental facilities. A.M. is also thankful to Torbjörn Pascher (Pascher Instrument) for writing the Z-scan data acquisition program. J.H. acknowledges financial support from the Research Foundation-Flanders (FWO, Grant No. G983.19N, G0A5817N, and G0H6316N) and the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04). B.P. acknowledges postdoctoral fellowship from the Research Foundation- Flanders (FWO Grant No. 1275521N). D.K. acknowledges the financial support from Science and Engineering Research Board (Grant No. PDF/2018/003146), India. N.J.S. acknowledges financial support from the Research Foundation- Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N).			Approved	Most recent IF: 6.756
	Call Number	EMAT @ emat @c:irua:184249			Serial	6832
Permanent link to this record



	Author	Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B.
	Title	Tailoring dirac plasmons via anisotropic dielectric environment by design			Type	A1 Journal article
	Year	2021	Publication	Physical Review Applied	Abbreviated Journal	Phys Rev Appl
	Volume	16	Issue	5	Pages	054030
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000720372500002	Publication Date	2021-11-15
	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	4.808	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ admin @ c:irua:184063			Serial	7028
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	Author	Milošević, M.V.; Mandrus, D.
	Title	2D quantum materials : magnetism and superconductivity			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	18	Pages	180401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000720289900004	Publication Date	2021-11-11
	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
	Impact Factor	2.068	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:184090			Serial	6963
Permanent link to this record



	Author	Arslan Irmak, E.; Liu, P.; Bals, S.; Van Aert, S.
	Title	3D Atomic Structure of Supported Metallic Nanoparticles Estimated from 2D ADF STEM Images: A Combination of Atom – Counting and a Local Minima Search Algorithm			Type	A1 Journal article
	Year	2021	Publication	Small methods	Abbreviated Journal	Small Methods
	Volume		Issue		Pages	2101150
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Determining the three-dimensional (3D) atomic structure of nanoparticles (NPs) is critical to understand their structure-dependent properties. It is hereby important to perform such analyses under conditions relevant for the envisioned application. Here, we investigate the 3D structure of supported Au NPs at high temperature, which is of importance to understand their behavior during catalytic reactions. To overcome limitations related to conventional high-resolution electron tomography at high temperature, 3D characterization of NPs with atomic resolution has been performed by applying atom-counting using atomic resolution annular darkfield scanning transmission electron microscopy (ADF STEM) images followed by structural relaxation. However, at high temperatures, thermal displacements, which affect the ADF STEM intensities, should be taken into account. Moreover, it is very likely that the structure of a NP investigated at elevated temperature deviates from a ground state configuration, which is difficult to determine using purely computational energy minimization approaches. In this paper, we therefore propose an optimized approach using an iterative local minima search algorithm followed by molecular dynamics (MD) structural relaxation of candidate structures associated with each local minimum. In this manner, it becomes possible to investigate the 3D atomic structure of supported NPs, which may deviate from their ground state configuration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000716511600001	Publication Date	2021-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2366-9608	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	12	Open Access	OpenAccess
	Notes	This work was supported by the European Research Council (Grant 815128 REALNANO to SB, Grant 770887 PICOMETRICS to SVA, Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0267.18N, G.0502.18N, G.0346.21N).; sygmaSB; esteem3jra; esteem3reported			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:183289			Serial	6820
Permanent link to this record



	Author	Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
	Title	Ab initio modeling of few-layer dilute magnetic semiconductors			Type	P1 Proceeding
	Year	2021	Publication	International Conference on Simulation of Semiconductor Processes and Devices : [proceedings] T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX	Abbreviated Journal
	Volume		Issue		Pages	141-145
	Keywords	P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766985400034	Publication Date	2021-11-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-6654-0685-7	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:187291			Serial	7401
Permanent link to this record



	Author	Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B.
	Title	Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures			Type	A1 Journal article
	Year	2021	Publication	2d Materials	Abbreviated Journal	2D Mater
	Volume		Issue		Pages	015018
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000722020100001	Publication Date	2021-11-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.937	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:183053			Serial	7036
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	Author	Zhang, T.; Schilling, W.; Khan, S.U.; Ching, H.Y.V.; Lu, C.; Chen, J.; Jaworski, A.; Barcaro, G.; Monti, S.; De Wael, K.; Slabon, A.; Das, S.
	Title	Atomic-level understanding for the enhanced generation of hydrogen peroxide by the introduction of an aryl amino group in polymeric carbon nitrides			Type	A1 Journal article
	Year	2021	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	11	Issue	22	Pages	14087-14101
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Heterogeneous catalysts are often & ldquo;black boxes & rdquo; due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level elucidation of the processes taking place in those regions is, thus, mandatory to produce robust and selective heterogeneous catalysts. We have improved the description of the whole reactive scenario for polymeric carbon nitrides (PCN) by combining atomic-level characterizations with magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy, classical reactive molecular dynamics (RMD) simulations, and quantum chemistry (QC) calculations. We disclose the structure & minus;property relationships of an ad hoc modified PCN by inserting an aryl amino group that turned out to be very efficient for the production of H2O2. The main advancement of this work is the development of a difluoromethylene-substituted aryl amino PCN to generate H2O2 at a rate of 2.0 mM & middot;h & minus;1 under the irradiation of household blue LEDs and the identification of possible active catalytic sites with the aid of 15N and 19F MAS solid-state NMR without using any expensive labeling reagent. RMD simulations and QC calculations confirm and further extend the experimental descriptions by revealing the role and locations of the identified functionalities, namely, NH linkers, & minus;NH2 terminal groups, and difluoromethylene units, reactants, and products. <comment>Superscript/Subscript Available</comment
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000758012900020	Publication Date	2021-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.614	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 10.614
	Call Number	UA @ admin @ c:irua:187276			Serial	7534
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	Author	Maes, R.R.; Potters, G.; Fransen, E.; Cayetano, F.C.; Van Schaeren, R.; Lenaerts, S.
	Title	Finding the optimal fatty acid composition for biodiesel improving the emissions of a one-cylinder diesel generator			Type	A1 Journal article
	Year	2021	Publication	Sustainability	Abbreviated Journal	Sustainability-Basel
	Volume	13	Issue	21	Pages	12089
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Nitrogen oxides (NOx) and particulate matter (PM) currently are the main pollutants emitted by diesel engines. While there is a start in using hybrid and electric cars, ships will still be fueled by mineral oil products. In the quest to achieve zero-pollution and carbon-free shipping, alternative forms of energy carriers must be found to replace the commonly used mineral oil products. One of the possible alternative fuels is biodiesel. This paper explores the optimization of the composition of biodiesel in order to reduce the concentration of particulate matter and NOx in exhaust gases of a one-cylinder diesel generator.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000719122800001	Publication Date	2021-11-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2071-1050	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.789	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.789
	Call Number	UA @ admin @ c:irua:184041			Serial	7969
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	Author	Van Tendeloo, M.; Bundervoet, B.; Carlier, N.; Van Beeck, W.; Mollen, H.; Lebeer, S.; Colsen, J.; Vlaeminck, S.E.
	Title	Piloting carbon-lean nitrogen removal for energy-autonomous sewage treatment			Type	A1 Journal article
	Year	2021	Publication	Environmental Science-Water Research & Technology	Abbreviated Journal	Environ Sci-Wat Res
	Volume	7	Issue	12	Pages	2268-2281
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Energy-autonomous sewage treatment can be achieved if nitrogen (N) removal does not rely on organic carbon (∼chemical oxygen demand, COD), so that a maximum of the COD can be redirected to energy recovery. Shortcut N removal technologies such as partial nitritation/anammox and nitritation/denitritation are therefore essential, enabling carbon- and energy-lean nitrogen removal. In this study, a novel three-reactor pilot design was tested and consisted of a denitrification, an intermittent aeration, and an anammox tank. A vibrating sieve was added for differential sludge retention time (SRT) control. The 13 m3 pilot was operated on pre-treated sewage (A-stage effluent) at 12–24 °C. Selective suppression of unwanted nitrite-oxidizing bacteria over aerobic ammonium-oxidizing bacteria was achieved with strict floccular SRT management combined with innovative aeration control, resulting in a minimal nitrate production ratio of 17 ± 10%. Additionally, anoxic ammonium-oxidizing bacteria (AnAOB) activity could be maintained in the reactor for at least 150 days because of long granular SRT management and the anammox tank. Consequently, the COD/N removal ratio of 2.3 ± 0.7 demonstrated shortcut N removal almost three times lower than the currently applied nitrification/denitrification technology. The effluent total N concentrations of 17 ± 3 mg TN per L (at 21 ± 1 °C) and 17 ± 6 mg TN per L (at 15 ± 1 °C) were however too high for application at the sewage treatment plant Nieuwveer (Breda, The Netherlands). Corresponding N removal efficiencies were 52 ± 12% and 37 ± 21%, respectively. Further development should focus on redirecting more nitrite to AnAOB in the B-stage, exploring effluent-polishing options, or cycling nitrate for increased A-stage denitrification.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000714159900001	Publication Date	2021-10-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1400	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.817	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.817
	Call Number	UA @ admin @ c:irua:183347			Serial	8383
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