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	Author	Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A.
	Title	Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	46	Pages	25816-25824
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000731170500008	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access	Not_Open_Access
	Notes	A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the			Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:184866			Serial	7066
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	Author	Kerner, C.; Hackens, B.; Golubović, D.S.; Poli, S.; Faniel, S.; Magnus, W.; Schoenmaker, W.; Bayot, V.; Maes, H.
	Title	Control and readout of current-induced magnetic flux quantization in a superconducting transformer			Type	A1 Journal article
	Year	2009	Publication	Superconductor science and technology	Abbreviated Journal	Supercond Sci Tech
	Volume	22	Issue	2	Pages	025001,1-025001,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We demonstrate a simple and robust method for inducing and detecting changes of magnetic flux quantization in the absence of an externally applied magnetic field. In our device, an isolated ring is interconnected with two access loops via permalloy cores, forming a superconducting transformer. By applying and tuning a direct current at the first access loop, the number of flux quanta trapped in the isolated ring is modified without the aid of an external field. The flux state of the isolated ring is simply detected by recording the evolution of the critical current of the second access loop.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000262786000003	Publication Date	2008-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-2048;1361-6668;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.878	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.878; 2009 IF: 2.694
	Call Number	UA @ lucian @ c:irua:76001			Serial	497
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	Author	Baelus, B.J.; Yampolskii, S.V.; Peeters, F.M.
	Title	Coupled mesoscopic superconductors : Ginzburg-Landau theory			Type	A1 Journal article
	Year	2002	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	66	Issue	2	Pages	024517-024517,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The magnetic coupling between two concentric mesoscopic superconductors with nonzero thickness is studied using the nonlinear Ginzburg-Landau theory. We calculated the free energy, the expelled field, the total field profile, the Cooper-pair density, and the current density distribution. By putting a smaller superconducting disk or ring in the center of a larger ring, the properties change drastically. Extra ground-state transitions are found, where the total vorticity stays the same, but the vorticity of the inner superconductor changes by 1. Due to the magnetic coupling, the current in the external ring exhibits extra jumps at the transition fields where the vorticity of the inner superconductor changes. In this case, for certain temperatures, re-entrant behavior and switching on and off of the superconducting behavior of the rings are found as a function of the magnetic field. A H-T phase diagram is obtained for the situation where the inner ring has a higher critical temperature than the outer ring. An analytic expression for the magnetic coupling is obtained for thin rings and extreme type-II superconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000177338400112	Publication Date	2002-10-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 3.836; 2002 IF: NA
	Call Number	UA @ lucian @ c:irua:94920			Serial	536
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	Author	Baelus, B.J.; Kadowaki, K.; Peeters, F.M.
	Title	Influence of surface defects on vortex penetration and expulsion in mesoscopic superconductors			Type	A1 Journal article
	Year	2005	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	71	Issue		Pages	024514,1-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000226735400097	Publication Date	2005-01-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ lucian @ c:irua:69401			Serial	1640
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	Author	Baelus, B.J.; Kanda, A.; Shimizu, N.; Tadano, K.; Ootuka, Y.; Kadowaki, K.; Peeters, F.M.
	Title	Multivortex and giant vortex states near the expulsion and penetration fields in thin mesoscopic superconducting squares			Type	A1 Journal article
	Year	2006	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	73	Issue	2	Pages	024514,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000235009300093	Publication Date	2006-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	35	Open Access
	Notes				Approved	Most recent IF: 3.836; 2006 IF: 3.107
	Call Number	UA @ lucian @ c:irua:56614			Serial	2244
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	Author	Baelus, B.J.; Yampolskii, S.V.; Peeters, F.M.; Montevecchi, E.; Indekeu, J.O.
	Title	Superconducting properties of mesoscopic cylinders with enhanced surface superconductivity			Type	A1 Journal article
	Year	2002	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	65	Issue	2	Pages	024510-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The superconducting state of an infinitely long superconducting cylinder surrounded by a medium which enhances its superconductivity near the boundary is studied within the nonlinear Ginzburg-Landau theory. This enhancement can be due to the proximity of another superconductor or due to surface treatment. Quantities such as the free energy, the magnetization and the Cooper-pair density are calculated. Phase diagrams are obtained to investigate how the critical field and the critical temperature depend on this surface enhancement for different values of the Ginzburg-Landau parameter kappa. Increasing the superconductivity near the surface leads to higher critical fields and critical temperatures. For small cylinder diameters only giant vortex states nucleate, while for larger cylinders multivortices can nucleate. The stability of these multivortex states also depends on the surface enhancement. For type-I superconductors we found the remarkable result that for a range of values of the surface extrapolation length the superconductor can transit from the Meissner state into superconducting states with vorticity L > 1. Such a behavior is not found for the case of large kappa, i.e., type-II superconductivity,
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000173213100099	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 3.836; 2002 IF: NA
	Call Number	UA @ lucian @ c:irua:103890			Serial	3363
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Baelus, B.J.; Peeters, F.M.
	Title	Superconducting vortex state in a mesoscopic disk containing a blind hole			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	024508,1-15
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000222996600068	Publication Date	2004-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	39	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:57250			Serial	3369
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	Author	De Bie, C.; Martens, T.; van Dijk, J.; Paulussen, S.; Verheyde, B.; Corthals, S.; Bogaerts, A.
	Title	Dielectric barrier discharges used for the conversion of greenhouse gases: modeling the plasma chemistry by fluid simulations			Type	A1 Journal article
	Year	2011	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	20	Issue	2	Pages	024008,1-024008,11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The conversion of methane to value-added chemicals and fuels is considered to be one of the challenges of the 21st century. In this paper we study, by means of fluid modeling, the conversion of methane to higher hydrocarbons or oxygenates by partial oxidation with CO2 or O2 in a dielectric barrier discharge. Sixty-nine different plasma species (electrons, ions, molecules, radicals) are included in the model, as well as a comprehensive set of chemical reactions. The calculation results presented in this paper include the conversion of the reactants and the yields of the reaction products as a function of residence time in the reactor, for different gas mixing ratios. Syngas (i.e. H2 + CO) and higher hydrocarbons (C2Hx) are typically found to be important reaction products.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000290719900009	Publication Date	2011-04-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	38	Open Access
	Notes				Approved	Most recent IF: 3.302; 2011 IF: 2.521
	Call Number	UA @ lucian @ c:irua:87868			Serial	689
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	Author	Juchtmans, R.; Clark, L.; Lubk, A.; Verbeeck, J.
	Title	Spiral phase plate contrast in optical and electron microscopy			Type	A1 Journal article
	Year	2016	Publication	Physical review A	Abbreviated Journal	Phys Rev A
	Volume	94	Issue	94	Pages	023838
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The use of phase plates in the back focal plane of a microscope is a well-established technique in optical microscopy to increase the contrast of weakly interacting samples and is gaining interest in electron microscopy as well. In this paper we study the spiral phase plate (SPP), also called helical, vortex, or two-dimensional Hilbert phase plate, which adds an angularly dependent phase of the form exp(iℓϕk) to the exit wave in Fourier space. In the limit of large collection angles, we analytically calculate that the average of a pair of l=+-1 SPP filtered images is directly proportional to the gradient squared of the exit wave, explaining the edge contrast previously seen in optical SPP work. We discuss the difference between a clockwise-anticlockwise pair of SPP filtered images and derive conditions under which the modulus of the wave's gradient can be seen directly from one SPP filtered image. This work provides the theoretical background to interpret images obtained with a SPP, thereby opening new perspectives for new experiments to study, for example, magnetic materials in an electron microscope.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000381882800011	Publication Date	2016-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9926	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.925	Times cited	10	Open Access
	Notes	The authors acknowledge support from the FWO (Aspirant Fonds Wetenschappelijk Onderzoek – Vlaanderen) and the EU under the Seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483-ESTEEM2 and ERC Starting Grant No. 278510 VORTEX.; ECASJO_			Approved	Most recent IF: 2.925
	Call Number	EMAT @ emat @ c:irua:140086			Serial	4418
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	Author	Cherigui, E.A.M.; Şentosun, K.; Mamme, M.H.; Lukaczynska, M.; Terryn, H.; Bals, S.; Ustarroz, J.
	Title	On the control and effect of water content during the electrodeposition of Ni nanostructures from deep eutectic solvents			Type	A1 Journal article
	Year	2018	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	122	Issue	122	Pages	23129-23142
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride urea deep eutectic solvent (DES) containing different amounts of water. By combining electrochemical techniques, with ex situ field emission scanning electron microscopy, high-angle annular dark field scanning transmission electron microscopy, and energy-dispersive X-ray spectroscopy, the effect of water content on the electrochemical processes occurring during nickel deposition was better understood. At highly negative potentials and depending on water content, Ni growth is halted due to water splitting and formation of a mixed layer of Ni/NiOx(OH)(2(1-x)(ads)). Moreover, under certain conditions, the DES components can also be (electro)chemically reduced at the electrode surface, blocking further three-dimensional growth of the Ni NPs. Hence, a two-dimensional crystalline Ni-containing network can be formed in the interparticle region.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000447471700038	Publication Date	2018-09-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	27	Open Access	OpenAccess
	Notes	; E.A.M.C. and M.H.M. acknowledge funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S.B. acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). Finally, J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_sara			Approved	Most recent IF: 4.536
	Call Number	UA @ lucian @ c:irua:154731			Serial	5121
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	Author	Retuerto, M.; Calle-Vallejo, F.; Pascual, L.; Lumbeeck, G.; Fernandez-Diaz, M.T.; Croft, M.; Gopalakrishnan, J.; Pena, M.A.; Hadermann, J.; Greenblatt, M.; Rojas, S.
	Title	La_1.5Sr_0.5NiMn_0.5Ru_0.5O₆ double perovskite with enhanced ORR/OER bifunctional catalytic activity			Type	A1 Journal article
	Year	2019	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	11	Issue	24	Pages	21454-21464
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Perovskites (ABO(3)) with transition metals in active B sites are considered alternative catalysts for the water oxidation to oxygen through the oxygen evolution reaction (OER) and for the oxygen reduction through the oxygen reduction reaction (ORR) back to water. We have synthesized a double perovskite (A(2)BB'O-6) with different cations in A, B, and B' sites, namely, ((La15Sr0.5)-Sr-.)(A)(Ni0.5Mn0.5)(B)(Ni0.5Ru0.5)(B)O-6 (LSNMR), which displays an outstanding OER/ORR bifunctional performance. The composition and structure of the oxide has been determined by powder X-ray diffraction, powder neutron diffraction, and transmission electron microscopy to be monoclinic with the space group P2(1)/n and with cationic ordering between the ions in the B and B' sites. X-ray absorption near-edge spectroscopy suggests that LSNMR presents a configuration of similar to Ni2+, similar to Mn4+, and similar to Ru5+. This bifunctional catalyst is endowed with high ORR and OER activities in alkaline media, with a remarkable bifunctional index value of similar to 0.83 V (the difference between the potentials measured at -1 mA cm(-2) for the ORR and +10 mA cm(-2) for the OER). The ORR onset potential (E-onset) of 0.94 V is among the best reported to date in alkaline media for ORR-active perovskites. The ORR mass activity of LSNMR is 1.1 A g(-1) at 0.9 V and 7.3 A g(-1) at 0.8 V. Furthermore, LSNMR is stable in a wide potential window down to 0.05 V. The OER potential to achieve a current density of 10 mA cm(-2) is 1.66 V. Density functional theory calculations demonstrate that the high ORR/OER activity of LSNMR is related to the presence of active Mn sites for the ORR- and Ru-active sites for the OER by virtue of the high symmetry of the respective reaction steps on those sites. In addition, the material is stable to ORR cycling and also considerably stable to OER cycling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472683300019	Publication Date	2019-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	12	Open Access
	Notes	; This work was supported by the ENE2016-77055-C3-3-R project from the Spanish Ministry of Economy and Competitiveness (MINECO) and PIE 201480E122 from CSIC. M.R. thanks MINECO's Juan de la Cierva program for a grant (FPDI-2013-17582). F.C.-V. thanks the Spanish MEC for a Ramon y Cajal research contract (RYC-2015-18996). M.G. acknowledges the support from NSF-DMR-1507252 grant, NJ, USA. ;			Approved	Most recent IF: 7.504
	Call Number	UA @ admin @ c:irua:161320			Serial	5400
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	Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D.
	Title	Assessment of sulfur-functionalized MXenes for li-ion battery applications			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	39	Pages	21293-21304
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000577151900008	Publication Date	2020-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	15	Open Access
	Notes	; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	UA @ admin @ c:irua:172693			Serial	6452
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	Author	Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.;
	Title	Unusual dimensionality effects and surface charge density in 2D Mg(OH)₂			Type	A1 Journal article
	Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	6	Issue	6	Pages	20525
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000369510300001	Publication Date	2016-02-05
	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	4.259	Times cited	39	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:131615			Serial	4272
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	Author	Vávra, O.; Gaži, S.; Golubović, D.S.; Vávra, I.; Dérer, J.; Verbeeck, J.; Van Tendeloo, G.; Moshchalkov, V.V.
	Title	0 and π phase Josephson coupling through an insulating barrier with magnetic impurities			Type	A1 Journal article
	Year	2006	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	74	Issue	2	Pages	020502
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have studied the temperature and field dependencies of the critical current I(C) in the Nb-Fe(0.1)Si(0.9)-Nb Josephson junction with a tunneling barrier formed by a paramagnetic insulator. We demonstrate that in these junctions coexistence of both the 0 and the pi states within one tunnel junction occurs, and leads to the appearance of a sharp cusp in the temperature dependence I(C)(T), similar to the I(C)(T) cusp found for the 0-pi transition in metallic pi junctions. This cusp is not related to the 0-pi temperature-induced transition itself, but is caused by the different temperature dependencies of the opposing 0 and pi supercurrents through the barrier.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000239426600010	Publication Date	2006-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 3.836; 2006 IF: 3.107
	Call Number	UA @ lucian @ c:irua:60087 c:irua:60087 c:irua:60087 c:irua:60087UA @ admin @ c:irua:60087			Serial	1
Permanent link to this record



	Author	Trashin, S.; De Jong, M.; Luyckx, E.; Dewilde, S.; De Wael, K.
	Title	Electrochemical evidence for neuroglobin activity on NO at physiological concentrations			Type	A1 Journal article
	Year	2016	Publication	Journal of biological chemistry	Abbreviated Journal	J Biol Chem
	Volume	291	Issue	36	Pages	18959-18966
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The true function of neuroglobin (Ngb) and, particularly, human Ngb (NGB) has been under debate since its discovery 15 years ago. It has been expected to play a role in oxygen binding/supply, but a variety of other functions have been put forward, including NO dioxygenase activity. However, in vitro studies that could unravel these potential roles have been hampered by the lack of an Ngb-specific reductase. In this work, we used electrochemical measurements to investigate the role of an intermittent internal disulfide bridge in determining NO oxidation kinetics at physiological NO concentrations. The use of a polarized electrode to efficiently interconvert the ferric (Fe3+) and ferrous (Fe2+) forms of an immobilized NGB showed that the disulfide bridge both defines the kinetics of NO dioxygenase activity and regulates appearance of the free ferrous deoxy-NGB, which is the redox active form of the protein in contrast to oxy-NGB. Our studies further identified a role for the distal histidine, interacting with the hexacoordinated iron atom of the heme, in oxidation kinetics. These findings may be relevant in vivo, for example in blocking apoptosis by reduction of ferric cytochrome c, and gentle tuning of NO concentration in the tissues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383242300031	Publication Date	2016-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9258; 1083-351x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.125	Times cited	11	Open Access
	Notes	; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO) Grant G.0687.13 and Universiteit Antwerpen GOA BOF 28312. The authors declare that they have no conflicts of interest with the contents of this article. ;			Approved	Most recent IF: 4.125
	Call Number	UA @ admin @ c:irua:134340			Serial	5590
Permanent link to this record



	Author	Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.;
	Title	Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique			Type	A1 Journal article
	Year	2015	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	7	Issue	7	Pages	17109-17115
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf	Publication Date	2015-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	11	Open Access
	Notes	; ;			Approved	Most recent IF: 7.367; 2015 IF: 7.394
	Call Number	UA @ lucian @ c:irua:129434			Serial	4175
Permanent link to this record



	Author	Zhang, Y.; van Schayck, J.P.; Pedrazo-Tardajos, A.; Claes, N.; Noteborn, W.E.M.; Lu, P.-H.; Duimel, H.; Dunin-Borkowski, R.E.; Bals, S.; Peters, P.J.; Ravelli, R.B.G.
	Title	Charging of vitreous samples in cryogenic electron microscopy mitigated by graphene			Type	A1 Journal article
	Year	2023	Publication	ACS nano	Abbreviated Journal
	Volume	17	Issue	16	Pages	15836-15846
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Cryogenic electronmicroscopy can provide high-resolution reconstructionsof macromolecules embedded in a thin layer of ice from which atomicmodels can be built de novo. However, the interactionbetween the ionizing electron beam and the sample results in beam-inducedmotion and image distortion, which limit the attainable resolutions.Sample charging is one contributing factor of beam-induced motionsand image distortions, which is normally alleviated by including partof the supporting conducting film within the beam-exposed region.However, routine data collection schemes avoid strategies wherebythe beam is not in contact with the supporting film, whose rationaleis not fully understood. Here we characterize electrostatic chargingof vitreous samples, both in imaging and in diffraction mode. We mitigatesample charging by depositing a single layer of conductive grapheneon top of regular EM grids. We obtained high-resolution single-particleanalysis (SPA) reconstructions at 2 & ANGS; when the electron beamonly irradiates the middle of the hole on graphene-coated grids, usingdata collection schemes that previously failed to produce sub 3 & ANGS;reconstructions without the graphene layer. We also observe that theSPA data obtained with the graphene-coated grids exhibit a higher b factor and reduced particle movement compared to dataobtained without the graphene layer. This mitigation of charging couldhave broad implications for various EM techniques, including SPA andcryotomography, and for the study of radiation damage and the developmentof future sample carriers. Furthermore, it may facilitate the explorationof more dose-efficient, scanning transmission EM based SPA techniques.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041649900001	Publication Date	2023-08-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	17.1	Times cited		Open Access	OpenAccess
	Notes	We thank H. Nguyen for editing the manuscript. We warmly thank the M4i Microscopy CORE Lab team of FHML Maastricht University (MU) for their support and collaboration and Eve Timlin and Ye Gao (MU) for providing protein samples. Members of the Amsterdam Scientific Instruments team are acknowledged for their Timepix detector support. This work benefited from access to The Netherlands Centre for Electron Nanoscopy (NeCEN) with assistance from Ludovic Renault and Meindert Lamers. The authors acknowledge financial support of the Netherlands Electron Microscopy Infrastructure (NEMI), project number 184.034.014 of the National Roadmap for Large-Scale Research Infrastructure of the Dutch Research Council (NWO), the PPP Allowance made available by Health-Holland, Top Sector Life Sciences & Health, to stimulate public-private partnerships, project 4DEM, number LSHM21029, and the LINK program from the Province of Limburg, The Netherlands, as well as financial support from the European Commission under the Horizon 2020 Programme by grant no. 815128 (REALNANO).			Approved	Most recent IF: 17.1; 2023 IF: 13.942
	Call Number	UA @ admin @ c:irua:198376			Serial	8840
Permanent link to this record



	Author	Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T.
	Title	Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	1	Pages	015501
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000577217600001	Publication Date	2020-09-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.649	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:193762			Serial	8425
Permanent link to this record



	Author	Belov, I.; Paulussen, S.; Bogaerts, A.
	Title	Appearance of a conductive carbonaceous coating in a CO₂dielectric barrier discharge and its influence on the electrical properties and the conversion efficiency			Type	A1 Journal article
	Year	2016	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	25	Issue	25	Pages	015023
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This work examines the properties of a dielectric barrier discharge (DBD) reactor, built for CO2 decomposition, by means of electrical characterization, optical emission spectroscopy and gas chromatography. The discharge, formed in an electronegative gas (such as CO2, but also O2), exhibits clearly different electrical characteristics, depending on the surface conductivity of the reactor walls. An asymmetric current waveform is observed in the metaldielectric (MD) configuration, with sparse high-current pulses in the positive half-cycle (HC) and a more uniform regime in the negative HC. This indicates that the discharge is operating in two alternating regimes with rather different properties. At high CO2 conversion regimes, a conductive coating is deposited on the dielectric. This so-called coated MD configuration yields a symmetric current waveform, with current peaks in both the positive and negative HCs. In a double-dielectric (DD) configuration, the current waveform is also symmetric, but without current peaks in both the positive and negative HC. Finally, the DD configuration with conductive coating on the inner surface of the outer dielectric, i.e. so-called coated DD, yields again an asymmetric current waveform, with current peaks in the negative HC. These different electrical characteristics are related to the presence of the conductive coating on the dielectric wall of the reactor and can be explained by an increase of the local barrier capacitance available for charge transfer. The different discharge regimes affect the CO2 conversion, more specifically, the CO2 conversion is lowest in the clean DD configuration. It is somewhat higher in the coated DD configuration, and still higher in the MD configuration. The clean and coated MD configuration, however, gave similar CO2 conversion. These results indicate that the conductivity of the dielectric reactor walls can highly promote the development of the high-amplitude discharge current pulses and subsequently the CO2 conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370974800030	Publication Date	2016-01-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	25	Open Access
	Notes	The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013-ITN) under Grant Agreement № 606889 (RAPID—Reactive Atmospheric Plasma processIng—eDucation network).			Approved	Most recent IF: 3.302
	Call Number	c:irua:130790			Serial	4006
Permanent link to this record



	Author	Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S.
	Title	Coupling the COST reference plasma jet to a microfluidic device: a computational study			Type	A1 Journal Article
	Year	2024	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci. Technol.
	Volume	33	Issue	1	Pages	015001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001136607100001	Publication Date	2024-01-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access	Not_Open_Access
	Notes	Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute;			Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:202783			Serial	8990
Permanent link to this record



	Author	Dendooven, J.; Devloo-Casier, K.; Ide, M.; Grandfield; Kurttepeli; Ludwig, K.F.; Bals, S.; Van der Voort, P.; Detavernier, C.
	Title	Atomic layer deposition-based tuning of the pore size in mesoporous thin films studied by in situ grazing incidence small angle X-ray scattering			Type	A1 Journal article
	Year	2014	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	6	Issue	24	Pages	14991-14998
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Atomic layer deposition (ALD) enables the conformal coating of porous materials, making the technique suitable for pore size tuning at the atomic level, e.g., for applications in catalysis, gas separation and sensing. It is, however, not straightforward to obtain information about the conformality of ALD coatings deposited in pores with diameters in the low mesoporous regime (<10 nm). In this work, it is demonstrated that in situ synchrotron based grazing incidence small angle X-ray scattering (GISAXS) can provide valuable information on the change in density and internal surface area during ALD of TiO2 in a porous titania film with small mesopores (3-8 nm). The results are shown to be in good agreement with in situ X-ray fluorescence data representing the evolution of the amount of Ti atoms deposited in the porous film. Analysis of both datasets indicates that the minimum pore diameter that can be achieved by ALD is determined by the size of the Ti-precursor molecule.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000345458200051	Publication Date	2014-10-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	41	Open Access	OpenAccess
	Notes	239865 Cocoon; 335078 Colouratom; Fwo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 7.367; 2014 IF: 7.394
	Call Number	UA @ lucian @ c:irua:122227			Serial	169
Permanent link to this record



	Author	Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A.
	Title	Exsolution of SrO during the Topochemical Conversion of LaSr₃CoRuO₈to the Oxyhydride LaSr₃CoRuO₄H₄			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	21	Pages	14863-14870
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000494894400062	Publication Date	2019-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	1	Open Access
	Notes	We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @c:irua:164625			Serial	5434
Permanent link to this record



	Author	Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C.
	Title	Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	26	Pages	14409-14415
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000672734100027	Publication Date	2021-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:179850			Serial	7719
Permanent link to this record



	Author	Blumenau, A.T.; Jones, R.; Frauenheim, T.; Willems, B.; Lebedev, O.I.; Van Tendeloo, G.; Fisher, D.; Martineau, P.M.
	Title	Dislocations in diamond : dissociation into partials and their glide motion			Type	A1 Journal article
	Year	2003	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	68	Issue	1	Pages	014115-14119
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The dissociation of 60degrees and screw dislocations in diamond is modeled in an approach combining isotropic elasticity theory with ab initio-based tight-binding total-energy calculations. Both dislocations are found to dissociate with a substantial lowering of their line energies. For the 60degrees dislocation, however, an energy barrier to dissociation is found. We investigate the core structure of a screw dislocation distinguishing “shuffle,” “mixed,” and “glide” cores. The latter is found to be the most stable undissociated screw dislocation. Further, the glide motion of 90degrees and 30degrees partials is discussed in terms of a process involving the thermal formation and subsequent migration of kinks along the dislocation line. The calculated activation barriers to dislocation motion show that the 30degrees partial is less mobile than the 90degrees partial. Finally, high-resolution electron microscopy is performed on high-temperature, high-pressure annealed natural brown diamond, allowing the core regions of 60degrees dislocations to be imaged. The majority of dislocations are found to be dissociated. However, in some cases, undissociated 60degrees dislocations were also observed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000184582900050	Publication Date	2003-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	39	Open Access
	Notes				Approved	Most recent IF: 3.836; 2003 IF: NA
	Call Number	UA @ lucian @ c:irua:103800			Serial	734
Permanent link to this record



	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
Permanent link to this record



	Author	Benito Llorens, J.; Embon, L.; Correa, A.; Gonzalez, J.D.; Herrera, E.; Guillamon, I.; Luccas, R.F.; Azpeitia, J.; Mompean, F.J.; Garcia-Hernandez, M.; Munuera, C.; Aragon Sanchez, J.; Fasano, Y.; Milošević, M.V.; Suderow, H.; Anahory, Y.
	Title	Observation of a gel of quantum vortices in a superconductor at very low magnetic fields			Type	A1 Journal article
	Year	2020	Publication	Physical review research	Abbreviated Journal
	Volume	2	Issue	1	Pages	013329
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A gel consists of a network of particles or molecules formed for example using the sol-gel process, by which a solution transforms into a porous solid. Particles or molecules in a gel are mainly organized on a scaffold that makes up a porous system. Quantized vortices in type-II superconductors mostly form spatially homogeneous ordered or amorphous solids. Here we present high-resolution imaging of the vortex lattice displaying dense vortex clusters separated by sparse or entirely vortex-free regions in beta-Bi2Pd superconductor. We find that the intervortex distance diverges upon decreasing the magnetic field and that vortex lattice images follow a multifractal behavior. These properties, characteristic of gels, establish the presence of a novel vortex distribution, distinctly different from the well-studied disordered and glassy phases observed in high-temperature and conventional superconductors. The observed behavior is caused by a scaffold of one-dimensional structural defects with enhanced stress close to the defects. The vortex gel might often occur in type-II superconductors at low magnetic fields. Such vortex distributions should allow to considerably simplify control over vortex positions and manipulation of quantum vortex states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000602698100008	Publication Date	2020-03-18
	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	14	Open Access
	Notes	; We acknowledge support, discussions and critical reading of the manuscript from Eli Zeldov, who also devised and setup the SOT system. We also acknowledge critical reading and suggestions of Vladimir Kogan and Alexander Buzdin. Work performed in Spain was supported by the MINECO (FIS2017-84330-R, MAT2017-87134-C2-2-R, RYC-2014-16626 and RYC-2014-15093) and by the Region of Madrid through programs NANOFRONTMAG-CM (S2013/MIT-2850) and MAD2D-CM (S2013/ MIT-3007). The SEGAINVEX at UAM is also acknowledged as well as PEOPLE, Graphene Flagship, NMP programs of EU (Grant Agreements FP7-PEOPLE-2013-CIG 618321, 604391 and AMPHIBIAN H2020-NMBP-03-2016 NMP3-SL 2012-310516). Work in Israel was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 802952). Y.F. acknowledges the support of grant PICT 2017-2182 from the ANPCyT. R.F.L. acknowledges the support of grant PICT 2017-2898 from the ANPCyT. E.H. acknowledges support of Departamento Administrativo de Ciencia, Tecnologia e Innovacion, COLCIENCIAS (Colombia) Programa de estancias Postdoctorales convocatoria 784-2017 and the Cluster de investigacin en ciencias y tecnologas convergentes de la Universidad Central (Colombia). I.G. was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 679080). M.V.M. acknowledges support from Research FoundationFlanders (FWO). The international collaboration on this work was fostered by the EU-COST Action CA16218 Nanoscale Coherent Hybrid Devices for Superconducting Quantum Technologies (NANOCOHYBRI). J.D.G. and M.V.M. gratefully acknowledge support from the Research Fund (FONCIENCIAS) of Universidad del Magdalena. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:175138			Serial	6694
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	Author	Xiao, S.; Lu, Y.; Xiao, B.-Y.; Wu, L.; Song, J.-P.; Xiao, Y.-X.; Wu, S.-M.; Hu, J.; Wang, Y.; Chang, G.-G.; Tian, G.; Lenaerts, S.; Janiak, C.; Yang, X.-Y.; Su, B.-L.
	Title	Hierarchically dual-mesoporous TiO₂ microspheres for enhanced photocatalytic properties and lithium storage			Type	A1 Journal article
	Year	2018	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	24	Issue	50	Pages	13246-13252
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Hierarchically dual‐mesoporous TiO2 microspheres have been synthesized via a solvothermal process in the presence of 1‐butyl‐3‐methylmidazolium tetrafluoroborate ([BMIm][BF4]) and diethylenetriamine (DETA) as co‐templates. Secondary mesostructured defects in the hierarchical TiO2 microspheres produce the oxygen vacancies, which not only significantly enhance the photocatalytic activity on degrading methyl blue (over 1.7 times to P25) and acetone (over 2.9 times of P25), but which also are beneficial for lithium storage. Moreover, we propose a mechanism to obtain a better understanding of the role of dual mesoporosity of TiO2 microspheres for enhancing the molecular diffusion, ion transportation and electron transformation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000443804100025	Publication Date	2018-06-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	6	Open Access
	Notes	; This work is supported by the National Key R&D Program of China (2017YFC1103800), the Program for Changjiang Scholars and Innovative Research Team in University (IRT 15R52), the National Natural Science Foundation of China (U1662134, U1663225, 51472190, 51611530672, 51503166, 21706199, 21711530705), the International Science & Technology Cooperation Program of China (2015DFE52870), the Natural Science Foundation of Hubei Province (2016CFA033, 2017CFB487), the Open Project Program of State Key Laboratory of Petroleum Pollution Control (PPC2016007), and the CNPC Research Institute of Safety and Environmental Technology. ;			Approved	Most recent IF: 5.317
	Call Number	UA @ admin @ c:irua:151812			Serial	5957
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	Author	Lucena, D.; Ferreira, W.P.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.
	Title	Tunable diffusion of magnetic particles in a quasi-one-dimensional channel			Type	A1 Journal article
	Year	2013	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	87	Issue	1	Pages	012307-12309
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The diffusion of a system of ferromagnetic dipoles confined in a quasi-one-dimensional parabolic trap is studied using Brownian dynamics simulations. We show that the dynamics of the system is tunable by an in-plane external homogeneous magnetic field. For a strong applied magnetic field, we find that the mobility of the system, the exponent of diffusion, and the crossover time among different diffusion regimes can be tuned by the orientation of the magnetic field. For weak magnetic fields, the exponent of diffusion in the subdiffusive regime is independent of the orientation of the external field. DOI: 10.1103/PhysRevE.87.012307
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000314152300005	Publication Date	2013-01-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	11	Open Access
	Notes	; This work was supported by CNPq, CAPES, FUNCAP (Pronex grant), the Flemish Science Foundation (FWO-Vl), the bilateral program between Flanders and Brazil, the collaborative program CNPq – FWO-Vl, and the Brazilian program Science Without Borders (CsF). Discussions with V. R. Misko are gratefully acknowledged. ;			Approved	Most recent IF: 2.366; 2013 IF: 2.326
	Call Number	UA @ lucian @ c:irua:110089			Serial	3739
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	Author	Escoffier, W.; Grigorieva, I.V.; Misko, V.R.; Baelus, B.J.; Peeters, F.M.; Vinnikov, L.Y.; Dubnos, S.
	Title	Formation of vortex clusters and giant vortices in mesoscopic superconducting disks with strong disorder			Type	A1 Journal article
	Year	2008	Publication	Journal of physics : conference series	Abbreviated Journal
	Volume	97	Issue		Pages	012172,1-012172,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Merged, or giant, multi-quanta vortices (GVs) appear in very small superconductors near the superconducting transition due to strong confinement of magnetic flux. Here we present evidence for a new, pinning-related, mechanism for vortex merger. Using Bitter decoration to visualise vortices in small Nb disks, we show that confinement in combination with strong disorder causes individual vortices to merge into clusters/GVs well below Tc and Hc2, in contrast to well-defined shells of individual vortices found in the absence of pinning.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000276054100171	Publication Date	2008-03-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1742-6596;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:82320			Serial	1266
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	Author	Pilehvar, S.; Dierckx, T.; Blust, R.; Breugelmans, T.; De Wael, K.
	Title	An electrochemical impedimetric aptasensing platform for sensitive and selective detection of small molecules such as chloramphenicol			Type	A1 Journal article
	Year	2014	Publication	Sensors	Abbreviated Journal	Sensors-Basel
	Volume	14	Issue	7	Pages	12059-12069
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	We report on the aptadetection of chloramphenicol (CAP) using electrochemical impedance spectroscopy. The detection principle is based on the changes of the interfacial properties of the electrode after the interaction of the ssDNA aptamers with the target molecules. The electrode surface is partially blocked due to the formation of the aptamer-CAP complex, resulting in an increase of the interfacial electron-transfer resistance of the redox probe detected by electrochemical impedance spectroscopy or cyclic voltammetry. We observed that the ratio of polarization resistance had a linear relationship with the concentrations of CAP in the range of 1.76127 nM, and a detection limit of 1.76 nM was obtained. The covalent binding of CAP-aptamer on the electrode surface combined with the unique properties of aptamers and impedimetric transduction leads to the development of a stable and sensitive electrochemical aptasensor for CAP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000340035700041	Publication Date	2014-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1424-8220	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.677	Times cited	34	Open Access
	Notes	; We are thankful to UA-DOCPRO and UA-BOFACA for financial support. ;			Approved	Most recent IF: 2.677; 2014 IF: 2.245
	Call Number	UA @ admin @ c:irua:117845			Serial	5592
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