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	Author	Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M.
	Title	Realization of a p-n junction in a single layer boron-phosphide			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	13013-13020
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000354195300065	Publication Date	2015-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	104	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	c:irua:126394			Serial	2835
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	Author	Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A.
	Title	Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	103005
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000367328100001	Publication Date	2015-10-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	18	Open Access
	Notes	CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608).			Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:129178			Serial	3955
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	Author	Barreca, D.; Carraro, G.; Warwick, M.E.A.; Kaunisto, K.; Gasparotto, A.; Gombac, V.; Sada, C.; Turner, S.; Van Tendeloo, G.; Maccato, C.; Fornasiero, P.;
	Title	Fe₂O₃-TiO₂ nanosystems by a hybrid PE-CVD/ALD approach : controllable synthesis, growth mechanism, and photocatalytic properties			Type	A1 Journal article
	Year	2015	Publication	CrystEngComm	Abbreviated Journal	Crystengcomm
	Volume	17	Issue	17	Pages	6219-6226
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Supported Fe2O3–TiO2 nanocomposites are fabricated by an original vapor phase synthetic strategy, consisting of the initial growth of Fe2O3 nanosystems on fluorine-doped tin oxide substrates by plasma enhanced-chemical vapor deposition, followed by atomic layer deposition of TiO2 overlayers with variable thickness, and final thermal treatment in air. A thorough characterization of the target systems is carried out by X-ray diffraction, atomic force microscopy, field emission-scanning electron microscopy, energy dispersive X-ray spectroscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy. High purity nanomaterials characterized by the co-presence of Fe2O3 (hematite) and TiO2 (anatase), with an intimate Fe2O3–TiO2 contact, are successfully obtained. In addition, photocatalytic tests demonstrate that, whereas both single-phase oxides do not show appreciable activity, the composite systems are able to degrade methyl orange aqueous solutions under simulated solar light, and even visible light, with an efficiency directly dependent on TiO2 overlayer thickness. This finding opens attractive perspectives for eventual applications in wastewater treatment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000358915300018	Publication Date	2015-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1466-8033;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.474	Times cited	25	Open Access
	Notes	The research leading to these results has received funding from the FP7 project “SOLAROGENIX” ĲNMP4-SL-2012- 310333), as well as from Padova University ex-60% 2012–2015 projects, grant no. CPDR132937/13 (SOLLEONE), and Regione Lombardia-INSTM ATLANTE projects. S. T. acknowledges the FWO Flanders for a post-doctoral scholarship. Thanks are also due to Prof. S. Mathur and Dr. Y. Gönüllü (Department of Chemistry, Cologne University, Germany) for their precious help and assistance in ALD depositions, and to Prof. E. Bontempi (Chemistry for Technologies Laboratory, Brescia University, Italy) for XRD analyses.			Approved	Most recent IF: 3.474; 2015 IF: 4.034
	Call Number	c:irua:127237			Serial	3531
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	Author	Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The role of the V_Zn-N_O-H complex in the p-type conductivity in ZnO			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	5485-5489
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000349616400080	Publication Date	2015-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	20	Open Access
	Notes	FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	c:irua:123218			Serial	3592
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	Author	Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R.
	Title	The Split-operator technique for the study of spinorial wavepacket dynamics			Type	A1 Journal article
	Year	2015	Publication	Communications in computational physics	Abbreviated Journal	Commun Comput Phys
	Volume	17	Issue	17	Pages	850-866
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353695400010	Publication Date	2015-03-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1815-2406;1991-7120;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.004	Times cited	24	Open Access
	Notes	; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 2.004; 2015 IF: 1.943
	Call Number	c:irua:126028			Serial	3593
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	Author	Zhang, Y.; Wang, H.-yu; Jiang, W.; Bogaerts, A.
	Title	Two-dimensional particle-in cell/Monte Carlo simulations of a packed-bed dielectric barrier discharge in air at atmospheric pressure			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	083056
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The plasma behavior in a parallel-plate dielectric barrier discharge (DBD) is simulated by a two-dimensional particle-in-cell/Monte Carlo collision model, comparing for the first time an unpacked (empty) DBD with a packed bed DBD, i.e., a DBD filled with dielectric spheres in the gas gap. The calculations are performed in air, at atmospheric pressure. The discharge is powered by a pulse with a voltage amplitude of −20 kV. When comparing the packed and unpacked DBD reactors with the same dielectric barriers, it is clear that the presence of the dielectric packing leads to a transition in discharge behavior from a combination of negative streamers and unlimited surface streamers on the bottom dielectric surface to a combination of predominant positive streamers and limited surface discharges on the dielectric surfaces of the beads and plates. Furthermore, in the packed bed DBD, the electric field is locally enhanced inside the dielectric material, near the contact points between the beads and the plates, and therefore also in the plasma between the packing beads and between a bead and the dielectric wall, leading to values of $4\times {10}
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000360957800003	Publication Date	2015-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:127650			Serial	3777
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	Author	Çakir, D.; Peeters, F.M.
	Title	Fluorographane : a promising material for bipolar doping of MoS₂			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	27636-27641
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000363193800043	Publication Date	2015-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	7	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 (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	UA @ lucian @ c:irua:129477			Serial	4182
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	Author	Kang, J.; Sahin, H.; Peeters, F.M.
	Title	Mechanical properties of monolayer sulphides : a comparative study between MoS₂, HfS₂ and TiS₃			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	27742-27749
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000363193800055	Publication Date	2015-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	83	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), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	UA @ lucian @ c:irua:129478			Serial	4204
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	Author	Tirez, K.; Vanhoof, C.; Bronders, J.; Seuntjens, P.; Bleux, N.; Berghmans, P.; De Brucker, N.; Vanhaecke, F.
	Title	Do ICP-MS based methods fulfill the EU monitoring requirements for the determination of elements in our environment?			Type	A1 Journal article
	Year	2015	Publication	Environmental science : processes & impacts	Abbreviated Journal
	Volume	17	Issue	12	Pages	2034-2050
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Undoubtedly, the most important advance in the environmental regulatory monitoring of elements of the last decade is the widespread introduction of ICP-mass spectrometry (ICP-MS) due to standards developed by the European Committee for Standardization. The versatility of ICP-MS units as a tool for the determination of major, minor and trace elements (Al, As, Ba, Ca, Cd, Co, Cr, Cu, Fe, Hg, K, Mg, Mn, Mo, Na, Ni, P, Pb, Sb, Se, Sn, Ti, V and Zn) in surface water, groundwater, river sediment, topsoil, subsoil, fine particulates and atmospheric deposition is illustrated in this paper. Ranges of background concentrations for major, minor and trace elements obtained from a regional case study (Flanders, Belgium) are summarized for all of these environmental compartments and discussed in the context of a harmonized implementation of European regulatory monitoring requirements. The results were derived from monitoring programs in support of EU environmental quality directives and were based on a selection of (non-polluted) background locations. Because of the availability of ICP-MS instruments nowadays, it can be argued that the main hindrance for meeting the European environmental monitoring requirements is no longer the technical feasibility of analysis at these concentration levels, but rather (i) potential contamination during sampling and analysis, (ii) too limited implementation of quality control programs, validating the routinely applied methods (including sampling and low level verification) and (iii) lack of harmonization in reporting of the chemical environmental status between the individual member states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000365915600005	Publication Date	2015-10-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7887; 2050-7895	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:130316			Serial	7821
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	Author	Van de Vijver, E.; Van Meirvenne, M.; Vandenhaute, L.; Delefortrie, S.; De Smedt, P.; Saey, T.; Seuntjens, P.
	Title	Urban soil exploration through multi-receiver electromagnetic induction and stepped-frequency ground penetrating radar			Type	A1 Journal article
	Year	2015	Publication	Environmental science : processes & impacts	Abbreviated Journal
	Volume	17	Issue	7	Pages	1271-1281
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	In environmental assessments, the characterization of urban soils relies heavily on invasive investigation, which is often insufficient to capture their full spatial heterogeneity. Non-invasive geophysical techniques enable rapid collection of high-resolution data and provide a cost-effective alternative to investigate soil in a spatially comprehensive way. This paper presents the results of combining multi-receiver electromagnetic induction and stepped-frequency ground penetrating radar to characterize a former garage site contaminated with petroleum hydrocarbons. The sensor combination showed the ability to identify and accurately locate building remains and a high-density soil layer, thus demonstrating the high potential to investigate anthropogenic disturbances of physical nature. In addition, a correspondence was found between an area of lower electrical conductivity and elevated concentrations of petroleum hydrocarbons, suggesting the potential to detect specific chemical disturbances. We conclude that the sensor combination provides valuable information for preliminary assessment of urban soils.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000357793300008	Publication Date	2015-06-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7887; 2050-7895	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:127130			Serial	8715
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	Author	Mahmoudi, H.; Renn, O.; Hoffmann, V.; Van Passel, S.; Azadi, H.
	Title	Social risk screening using a socio-political ambiguity approach : the case of organic agriculture in Iran			Type	A1 Journal article
	Year	2015	Publication	Journal Of Risk Research	Abbreviated Journal	J Risk Res
	Volume	18	Issue	6	Pages	747-770
	Keywords	A1 Journal article; Sociology; Engineering Management (ENM)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000356236300009	Publication Date	2014-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1366-9877	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.34	Times cited	1	Open Access
	Notes	; H.M. thanks the Ministry of Science, Research, and Technology of Iran (MSRT) for a PhD fellowship. The authors wish to thank Dr. Stefan Burkart for his kind help to improve the English of the paper. ;			Approved	Most recent IF: 1.34; 2015 IF: 0.935
	Call Number	UA @ admin @ c:irua:127534			Serial	6249
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	Author	Van Hoey, S.; Nopens, I.; van der Kwast, J.; Seuntjens, P.
	Title	Dynamic identifiability analysis-based model structure evaluation considering rating curve uncertainty			Type	A1 Journal article
	Year	2015	Publication	Journal of hydrologic engineering	Abbreviated Journal
	Volume	20	Issue	5	Pages	04014072
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	When applying hydrological models, different sources of uncertainty are present, and evaluations of model performances should take these into account to assess model outcomes correctly. Furthermore, uncertainty in the discharge observations complicates the model identification, both in terms of model structure and parameterization. In this paper, the authors compare two different lumped model structures (PDM and NAM) considering uncertainty coming from the rating curve. Limits of acceptability for the model simulations were determined based on derived uncertainty bounds of the discharge observations. The authors applied the DYNamic Identifiability Approach (DYNIA) to identify structural failure of both models and to evaluate the configuration of their structures. In general, similar model performances are observed. However, the model structures tend to behave differently in the course of time, as revealed by the DYNIA approach. Based on the analyses performed, the probability based soil storage representation of the PDM model outperforms the NAM structure. The incorporation of the observation error did not prevent the DYNIA analysis to identify potential model structural deficiencies that are limiting the representation of the seasonal variation, primarily indicated by shifting regions of parameter identifiability. As such, the proposed approach is able to indicate where deficiencies are found and model improvement is needed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353995400002	Publication Date	2014-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1084-0699	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:126056			Serial	7829
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	Author	Cabana, L.; Gonzalez-Campo, A.; Ke, X.; Van Tendeloo, G.; Nunez, R.; Tobias, G.
	Title	Efficient Chemical Modification of Carbon Nanotubes with Metallacarboranes			Type	A1 Journal article
	Year	2015	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	21	Issue	21	Pages	16792-16795
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	As-produced single-walled carbon nanotubes (SWCNTs) tend to aggregate in bundles due to pi-pi interactions. Several approaches are nowadays available to debundle, at least partially, the nanotubes through surface modification by both covalent and noncovalent approaches. Herein, we explore different strategies to afford an efficient covalent functionalization of SWCNTs with cobaltabisdicarbollide anions. Aberration-corrected HRTEM analysis reveals the presence of metallacarboranes along the walls of the SWCNTs. This new family of materials presents an outstanding water dispersibility that facilitates its processability for potential applications.
	Address	Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Campus Universitari de la UAB. 08193, Bellaterra (Spain). gerard.tobias@icmab.es
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000366501600011	Publication Date	2015-10-06
	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	5	Open Access
	Notes	The research leading to these results received financial support from MINECO (MAT2014-53500-R; CTQ2013-44670-R), Generalitat de Catalunya (2014/SGR/149), and from the European Commission under the FP7 ITN Marie-Curie Network programme RADDEL (grant agreement 290023), the Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure (ESMI) and the European Research Council, ERC Grant No 246791-COUNTATOMS. A.G.C. thanks the CSIC for the JAE-DOC grant.			Approved	Most recent IF: 5.317; 2015 IF: 5.731
	Call Number	c:irua:129215			Serial	3964
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	Author	Gjorgievska, E.; Van Tendeloo, G.; Nicholson, J.W.; Coleman, N.J.; Slipper, I.J.; Booth, S.
	Title	The incorporation of nanoparticles into conventional glass-ionomer dental restorative cements			Type	A1 Journal article
	Year	2015	Publication	Microscopy and microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	21	Issue	21	Pages	392-406
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Conventional glass-ionomer cements (GICs) are popular restorative materials, but their use is limited by their relatively low mechanical strength. This paper reports an attempt to improve these materials by incorporation of 10 wt% of three different types of nanoparticles, aluminum oxide, zirconium oxide, and titanium dioxide, into two commercial GICs (ChemFil((R)) Rock and EQUIA (TM) Fil). The results indicate that the nanoparticles readily dispersed into the cement matrix by hand mixing and reduced the porosity of set cements by filling the empty spaces between the glass particles. Both cements showed no significant difference in compressive strength with added alumina, and ChemFil((R)) Rock also showed no significant difference with zirconia. By contrast, ChemFil((R)) Rock showed significantly higher compressive strength with added titania, and EQUIA (TM) Fil showed significantly higher compressive strength with both zirconia and titania. Fewer air voids were observed in all nanoparticle-containing cements and this, in turn, reduced the development of cracks within the matrix of the cements. These changes in microstructure provide a likely reason for the observed increases in compressive strength, and overall the addition of nanoparticles appears to be a promising strategy for improving the physical properties of GICs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge, Mass.	Editor
	Language		Wos	000353514700014	Publication Date	2015-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.891	Times cited	15	Open Access
	Notes				Approved	Most recent IF: 1.891; 2015 IF: 1.877
	Call Number	UA @ lucian @ c:irua:132523			Serial	4194
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	Author	Sun, Z.; Madej, E.; Wiktor; Sinev, I.; Fischer, R.A.; Van Tendeloo, G.; Muhler, M.; Schuhmann, W.; Ventosa, E.
	Title	One-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene for lithium-ion batteries			Type	A1 Journal article
	Year	2015	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	21	Issue	21	Pages	16154-16161
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Nanostructure engineering has been demonstrated to improve the electrochemical performance of iron oxide based electrodes in Li-ion batteries (LIBs). However, the synthesis of advanced functional materials often requires multiple steps. Herein, we present a facile one-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene through high-pressure pyrolysis of ferrocene in the presence of pristine graphene. The ferrocene precursor supplies both iron and carbon to form the carbon-coated iron oxide, while the graphene acts as a high-surface-area anchor to achieve small metal oxide nanoparticles. When evaluated as a negative-electrode material for LIBs, our composite showed improved electrochemical performance compared to commercial iron oxide nanopowders, especially at fast charge/discharge rates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000363890700036	Publication Date	2015-09-11
	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	8	Open Access
	Notes				Approved	Most recent IF: 5.317; 2015 IF: 5.731
	Call Number	UA @ lucian @ c:irua:129510			Serial	4218
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	Author	Soltani, S.; Azadi, H.; Hosseini, S.J.F.; Witlox, F.; Van Passel, S.
	Title	Marketing innovation in rural small food industries in Iran			Type	A1 Journal article
	Year	2015	Publication	Journal of food products marketing	Abbreviated Journal
	Volume	21	Issue	5	Pages	533-551
	Keywords	A1 Journal article; Economics; Engineering Management (ENM); Government and Law
	Abstract	Marketing innovation is essential for small industries to transform products into profit; therefore, understanding its nature and determinants is of utmost importance. This study aimed at understanding marketing innovation and its determinants in the 60 small food industries in the rural areas of Tehran province, Iran. Using a census sampling method, 111 managers of these firms were interviewed. Results showed that the firms performance in marketing innovation is generally weak, and a higher level of radical innovation in marketing is perceived compared to the incremental innovation. Also, a cause-and-effect relationship exists between both product and organizational innovations and marketing innovation. Furthermore, while incremental marketing innovation was negatively influenced by formal R&D unit, product diversification, and the managers years of experience, radical marketing innovation was affected by the capacity of production, product diversification, and managers age and education. The study concluded that in order to boost marketing innovation, innovation should be made also in products and organization. In addition, in order to facilitate the process of marketing innovation, practical and updated training for managers encouraging incremental innovation in marketing, product diversification, and improving R&D activities in the studied firms should be regarded.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2015-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1045-4446	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:130144			Serial	6225
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	Author	Kolev, S.; Bogaerts, A.
	Title	A 2D model for a gliding arc discharge			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	015025
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study we report on a 2D fluid model of a gliding arc discharge in argon. Despite the 3D nature of the discharge, 2D models are found to be capable of providing very useful information about the operation of the discharge. We employ two modelsan axisymmetric and a Cartesian one. We show that for the considered experiment and the conditions of a low current arc (around 30 mA) in argon, there is no significant heating of the cathode surface and the discharge is sustained by field electron emission from the cathode accompanied by the formation of a cathode spot. The obtained discharge power and voltage are relatively sensitive to the surface properties and particularly to the surface roughness, causing effectively an amplification of the normal electric field. The arc body and anode region are not influenced by this and depend mainly on the current value. The gliding of the arc is modelled by means of a 2D Cartesian model. The arcelectrode contact points are analysed and the gliding mechanism along the electrode surface is discussed. Following experimental observations, the cathode spot is simulated as jumping from one point to another. A complete arc cycle is modelled from initial ignition to arc decay. The results show that there is no interaction between the successive gliding arcs.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000348298200026	Publication Date	2014-12-23
	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	34	Open Access
	Notes				Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:122538 c:irua:122538 c:irua:122538 c:irua:122538			Serial	3
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	Author	Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G.
	Title	Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	025004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000356816200008	Publication Date	2015-01-27
	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	11	Open Access
	Notes				Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:123534			Serial	704
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	Author	Kozák, T.; Bogaerts, A.
	Title	Evaluation of the energy efficiency of CO₂ conversion in microwave discharges using a reaction kinetics model			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	015024
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We use a zero-dimensional reaction kinetics model to simulate CO2 conversion in microwave discharges where the excitation of the vibrational levels plays a significant role in the dissociation kinetics. The model includes a description of the CO2 vibrational kinetics, taking into account state-specific VT and VV relaxation reactions and the effect of vibrational excitation on other chemical reactions. The model is used to simulate a general tubular microwave reactor, where a stream of CO2 flows through a plasma column generated by microwave radiation. We study the effects of the internal plasma parameters, namely the reduced electric field, electron density and the total specific energy input, on the CO2 conversion and its energy efficiency. We report the highest energy efficiency (up to 30%) for a specific energy input in the range 0.41.0 eV/molecule and a reduced electric field in the range 50100 Td and for high values of the electron density (an ionization degree greater than 10−5). The energy efficiency is mainly limited by the VT relaxation which contributes dominantly to the vibrational energy losses and also contributes significantly to the heating of the reacting gas. The model analysis provides useful insight into the potential and limitations of CO2 conversion in microwave discharges.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000348298200025	Publication Date	2014-12-23
	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	100	Open Access
	Notes				Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:122243			Serial	1087
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	Author	Kolev, S.; Bogaerts, A.
	Title	Similarities and differences between gliding glow and gliding arc discharges			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	065023
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work we have analyzed the properties of a gliding dc discharge in argon at atmospheric pressure. Despite the usual designation of these discharges as ‘gliding arc discharges’, it was found previously that they operate in two different regimes—glow and arc. Here we analyze the differences in both regimes by means of two dimensional fluid modeling. In order to address different aspects of the discharge operation, we use two models—Cartesian and axisymmetric in a cylindrical coordinate system. The obtained results show that the two types of discharges produce a similar plasma column for a similar discharge current. However, the different mechanisms of plasma channel attachment to the cathode could produce certain differences in the plasma parameters (i.e. arc elongation), and this can affect gas treatments applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000368117100028	Publication Date	2015-11-26
	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	12	Open Access
	Notes	This work is financially supported by the Methusalem financing and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen			Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:129214			Serial	3952
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	Author	Verbruggen, S.W.
	Title	TiO₂ photocatalysis for the degradation of pollutants in gas phase : from morphological design to plasmonic enhancement			Type	A1 Journal article
	Year	2015	Publication	Journal of photochemistry and photobiology: C: photochemistry reviews	Abbreviated Journal	J Photoch Photobio C
	Volume	24	Issue		Pages	64-82
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	TiO2-based photocatalysis has become a viable technology in various application fields such as (waste)water purification, photovoltaics/artificial photosynthesis, environmentally friendly organic synthesis and remediation of air pollution. Because of the increasing impact of bad air quality worldwide, this review focuses on the use and optimization of TiO2-based photocatalysts for gas phase applications. Over the past years various specific aspects of TiO2 photocatalysis have been reviewed individually. The intent of this review is to offer a broad tutorial on (recent) trends in TiO2 photocatalyst modification for the intensification of photocatalytic air treatment. After briefly introducing the fundamentals of photocatalysis, TiO2 photocatalyst modification is discussed both on a morphological and an electronic level from the perspective of gas phase applications. The main focus is laid on recent developments, but also possible opportunities to the field. This review is intended as a solid introduction for researchers new to the field, as well as a summarizing update for established investigators. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000360420600004	Publication Date	2015-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1389-5567	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.317	Times cited	121	Open Access
	Notes	; The author wishes to thank the Research Foundation Flanders (FWO) for the financial support and postdoctoral fellowship. ;			Approved	Most recent IF: 12.317; 2015 IF: 16.091
	Call Number	UA @ admin @ c:irua:127801			Serial	5997
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	Author	Li, Y.J.; Wang, J.J.; Ye, J.C.; Ke, X.X.; Gou, G.Y.; Wei, Y.; Xue, F.; Wang, J.; Wang, C.S.; Peng, R.C.; Deng, X.L.; Yang, Y.; Ren, X.B.; Chen, L.Q.; Nan, C.W.; Zhang, J.X.;
	Title	Mechanical switching of nanoscale multiferroic phase boundaries			Type	A1 Journal article
	Year	2015	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	25	Issue	25	Pages	3405-3413
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Tuning the lattice degree of freedom in nanoscale functional crystals is critical to exploit the emerging functionalities such as piezoelectricity, shape-memory effect, or piezomagnetism, which are attributed to the intrinsic lattice-polar or lattice-spin coupling. Here it is reported that a mechanical probe can be a dynamic tool to switch the ferroic orders at the nanoscale multiferroic phase boundaries in BiFeO3 with a phase mixture, where the material can be reversibly transformed between the soft tetragonal-like and the hard rhombohedral-like structures. The microscopic origin of the nonvolatile mechanical switching of the multiferroic phase boundaries, coupled with a reversible 180 degrees rotation of the in-plane ferroelectric polarization, is the nanoscale pressure-induced elastic deformation and reconstruction of the spontaneous strain gradient across the multiferroic phase boundaries. The reversible control of the room-temperature multiple ferroic orders using a pure mechanical stimulus may bring us a new pathway to achieve the potential energy conversion and sensing applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000355992600017	Publication Date	2015-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 12.124; 2015 IF: 11.805
	Call Number	c:irua:126430			Serial	1976
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	Author	Van Aelst, J.; Verboekend, D.; Philippaerts, A.; Nuttens, N.; Kurttepeli, M.; Gobechiya, E.; Haouas, M.; Sree, S.P.; Denayer, J.F.M.; Martens, J.A.; Kirschhock, C.E.A.; Taulelle, F.; Bals, S.; Baron, G.V.; Jacobs, P.A.; Sels, B.F.
	Title	Catalyst design by NH₄OH treatment of USY zeolite			Type	A1 Journal article
	Year	2015	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	25	Issue	25	Pages	7130-7144
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Hierarchical zeolites are a class of superior catalysts which couples the intrinsic zeolitic properties to enhanced accessibility and intracrystalline mass transport to and from the active sites. The design of hierarchical USY (Ultra-Stable Y) catalysts is achieved using a sustainable postsynthetic room temperature treatment with mildly alkaline NH4OH ( 0.02(M)) solutions. Starting from a commercial dealuminated USY zeolite (Si/Al = 47), a hierarchical material is obtained by selective and tuneable creation of interconnected and accessible small mesopores (2- 6 nm). In addition, the treatment immediately yields the NH4+ form without the need for additional ion exchange. After NH4OH modification, the crystal morphology is retained, whereas the microporosity and relative crystallinity are decreased. The gradual formation of dense amorphous phases throughout the crystal without significant framework atom leaching rationalizes the very high material yields (>90%). The superior catalytic performance of the developed hierarchical zeolites is demonstrated in the acid-catalyzed isomerization of alpha-pinene and the metal-catalyzed conjugation of safflower oil. Significant improvements in activity and selectivity are attained, as well as a lowered susceptibility to deactivation. The catalytic performance is intimately related to the introduced mesopores, hence enhanced mass transport capacity, and the retained intrinsic zeolitic properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000366503700003	Publication Date	2015-10-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	64	Open Access	OpenAccess
	Notes	; The authors thank Dr. M. Thommes and Dr. K. Cychosz for numerous and helpful discussions on the correct evaluation of the Ar isotherms. I. Cuppens is acknowledged for ICP-AES analyses. Research was funded through a PhD grant to J.V.A. of the Agency for Innovation by Science and Technology in Flanders (IWT). D.V. and A.P. acknowledge F.W.O.-Vlaanderen (Research Foundation Flanders) for a postdoctoral fellowship. N.N. thanks the KU Leuven for financial support (FLOF). E.G., C.K., and J.M. acknowledge the long-term structural funding by the Flemish Government (Methusalem). S.B. acknowledges the European Research Council for funding under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC grant agreement No. 335078-COLOURATOMS. The authors are grateful for financial support by the Belgian government through Interuniversity Attraction Poles (IAP-PAI). They also thank Oleon NV for supplying safflower oil. ; ecas_Sara			Approved	Most recent IF: 12.124; 2015 IF: 11.805
	Call Number	UA @ lucian @ c:irua:130214			Serial	4147
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	Author	Vagin, M.Y.; Trashin, S.A.; Beloglazkina, E.K.; Majouga, A.G.
	Title	Direct reagentless detection of the affinity binding of recombinant His-tagged firefly luciferase with a nickel-modified gold electrode			Type	A1 Journal article
	Year	2015	Publication	Mendeleev communications	Abbreviated Journal
	Volume	25	Issue	4	Pages	290-292
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The direct reagentless electrochemical detection of recombinant firefly luciferase binding with a gold electrode modified with nickel complex of 1,16-di[4-(2,6-dihydroxycarbonyl)pyridyl]-1,16-dioxa-8,9-dithiahexadecane has been carried out.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000360416600021	Publication Date	2015-08-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0959-9436	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:127814			Serial	7811
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	Author	Scuracchio, P.; Dobry, A.; Costamagna, S.; Peeters, F.M.
	Title	Tuning the polarized quantum phonon transmission in graphene nanoribbons			Type	A1 Journal article
	Year	2015	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	26	Issue	26	Pages	305401
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We propose systems that allow a tuning of the phonon transmission function T(omega) in graphene nanoribbons by using C-13 isotope barriers, antidot structures, and distinct boundary conditions. Phonon modes are obtained by an interatomic fifth-nearest neighbor force-constant model (5NNFCM) and T(omega) is calculated using the non-equilibrium Green's function formalism. We show that by imposing partial fixed boundary conditions it is possible to restrict contributions of the in-plane phonon modes to T(omega) at low energy. On the contrary, the transmission functions of out-of-plane phonon modes can be diminished by proper antidot or isotope arrangements. In particular, we show that a periodic array of them leads to sharp dips in the transmission function at certain frequencies omega(nu) which can be pre-defined as desired by controlling their relative distance and size. With this, we demonstrated that by adequate engineering it is possible to govern the magnitude of the ballistic transmission functions T(omega) in graphene nanoribbons. We discuss the implications of these results in the design of controlled thermal transport at the nanoscale as well as in the enhancement of thermo-electric features of graphene-based materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000358675900010	Publication Date	2015-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484;1361-6528;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	5	Open Access
	Notes	; Discussions with C E Repetto, C R Stia and K H Michel are gratefully acknowledged. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and PIP 11220090100392 of CONICET (Argentina). We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. ;			Approved	Most recent IF: 3.44; 2015 IF: 3.821
	Call Number	c:irua:127186			Serial	3759
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	Author	Woo, S.Y.; Gauquelin, N.; Nguyen, H.P.T.; Mi, Z.; Botton, G.A.
	Title	Interplay of strain and indium incorporation in InGaN/GaN dot-in-a-wire nanostructures by scanning transmission electron microscopy			Type	A1 Journal article
	Year	2015	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	26	Issue	26	Pages	344002
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The interplay between strain and composition is at the basis of heterostructure design to engineer new properties. The influence of the strain distribution on the incorporation of indium during the formation of multiple InGaN/GaN quantum dots (QDs) in nanowire (NW) heterostructures has been investigated, using the combined techniques of geometric phase analysis of atomic-resolution images and quantitative elemental mapping from core-loss electron energy-loss spectroscopy within scanning transmission electron microscopy. The variation in In-content between successive QDs within individual NWs shows a dependence on the magnitude of compressive strain along the growth direction within the underlying GaN barrier layer, which affects the incorporation of In-atoms to minimize the local effective strain energy. Observations suggest that the interfacial misfit between InGaN/GaN within the embedded QDs is mitigated by strain partitioning into both materials, and results in normal stresses inflicted by the presence of the surrounding GaN shell. These experimental measurements are linked to the local piezoelectric polarization fields for individual QDs, and are discussed in terms of the photoluminescence from an ensemble of NWs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000359079500003	Publication Date	2015-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 3.44; 2015 IF: 3.821
	Call Number	UA @ lucian @ c:irua:136278			Serial	4504
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	Author	Kerkhofs, S.; Willhammar, T.; Van Den Noortgate, H.; Kirschhock, C.E.A.; Breynaert, E.; Van Tendeloo, G.; Bals, S.; Martens, J.A.
	Title	Self-Assembly of Pluronic F127—Silica Spherical Core–Shell Nanoparticles in Cubic Close-Packed Structures			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	5161-5169
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A new ordered mesoporous silica material (COK-19) with cubic symmetry is synthesized by silicate polycondensation in a citric acid/citrate buffered micellar solution of Pluronic F127 triblock copolymer near neutral pH. SAXS, nitrogen adsorption, TEM, and electron tomography reveal the final material has a cubic close packed symmetry (Fm3̅m) with isolated spherical mesopores interconnected through micropores. Heating of the synthesis medium from room temperature to 70 °C results in a mesopore size increase from 7.0 to 11.2 nm. Stepwise addition of the silicate source allows isolation of a sequence of intermediates that upon characterization with small-angle X-ray scattering uncovers the formation process via formation and aggregation of individual silica-covered Pluronic micelles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000359499100003	Publication Date	2015-07-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	39	Open Access	OpenAccess
	Notes	J.A.M. acknowledges the Flemish government for long-term structural funding (Methusalem, METH/08/04). The Belgian government is acknowledged for financing the interuniversity poles of attraction (IAP-PAI, P7/05 FS2). G.V.T., S.B. and T.W. acknowledge financial support from European Research Council (ERC Starting Grant no. 335078-COLOURATOMS). E.B. acknowledges financial support the Flemish FWO for a postdoctoral fellowship (1265013N). The authors gratefully thank Kristof Houthoofd for performing the NMR experiments.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:127758			Serial	3977
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	Author	Wang, Y.; Sentosun, K.; Li, A.; Coronado-Puchau, M.; Sánchez-Iglesias, A.; Li, S.; Su, X.; Bals, S.; Liz-Marzán, L.M.
	Title	Engineering Structural Diversity in Gold Nanocrystals by Ligand-Mediated Interface Control			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	8032-8040
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Surface and interface control is fundamentally important for crystal growth engineering, catalysis, surface enhanced spectroscopies, and self-assembly, among other processes and applications. Understanding the role of ligands in regulating surface properties of plasmonic metal nanocrystals during growth has received considerable attention. However, the underlying mechanisms and the diverse functionalities of ligands are yet to be fully addressed. In this contribution, we report a systematic study of ligand-mediated interface control in seeded growth of gold nanocrystals, leading to diverse and exotic nanostructures with an improved surface enhanced Raman scattering (SERS) activity. Three dimensional transmission electron microscopy (3D TEM) revealed an intriguing gold shell growth process mediated by the bifunctional ligand 1,4-benzenedithiol (BDT), which leads to a unique crystal growth mechanism as compared to other ligands, and subsequently to the concept of interfacial energy control mechanism. Volmer-Weber growth mode was proposed to be responsible for BDT-mediated seeded growth, favoring the strongest interfacial energy and generating an asymmetric island growth pathway with internal crevices/gaps. This additionally favors incorporation of BDT at the plasmonic nanogaps, thereby generating strong SERS activity with a maximum efficiency for a core-semishell configuration obtained along seeded growth. Numerical modeling was used to explain this observation. Interestingly, the same strategy can be used to engineer the structural diversity of this system, by using gold nanoparticle seeds with various sizes and shapes, and varying the [Au3+]/[Au0] ratio. This rendered a series of diverse and exotic plasmonic nanohybrids such as semishell-coated gold nanorods, with embedded Raman-active tags and Janus surface with distinct surface functionalities. These would greatly enrich the plasmonic nanostructure toolbox for various studies and applications such as anisotropic nanocrystal engineering, SERS, and high-resolution Raman bioimaging or nanoantenna devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000366223200023	Publication Date	2015-10-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	18	Open Access	OpenAccess
	Notes	The authors thank Bart Goris for his help with electron tomography. This work was funded by the European Commission (Grant #310445-2, SAVVY). The authors acknowledge financial support from European Research Council (ERC Advanced Grant # 267867- PLASMAQUO, ERC Starting Grant #335078-COLOURATOMS). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI). Wang Y. and Su X. would like to acknowledge the Agency for Science, Technology and Research (A*STAR), Singapore, for the financial support under the Grant JCO 14302FG096. M. C.-P. acknowledges an FPU scholarship from the Spanish Ministry of Education, Culture and Sports.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:129598 c:irua:129598			Serial	3972
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	Author	Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M.
	Title	Hydrogen adsorption on nitrogen and boron doped graphene			Type	A1 Journal article
	Year	2015	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	27	Issue	27	Pages	425502
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000362573500008	Publication Date	2015-10-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	20	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay.			Approved	Most recent IF: 2.649; 2015 IF: 2.346
	Call Number	c:irua:128759			Serial	3971
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	Author	Batuk, M.; Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Sheptyakov, D.V.; Frontzek, M.; Hadermann, J.; Abakumov, A.M.
	Title	Layered oxychlorides [PbBiO₂]A_n+1B_nO_3n-1Cl₂(A = Pb/Bi, B = Fe/Ti) : intergrowth of the hematophanite and sillen phases			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	2946-2956
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	New layered structures corresponding to the general formula [PbBiO2]A(n+1)B(n)O(3n-1)Cl(2) Were prepared. Pb5BiFe3O10Cl2 (n = 3) and Pb5Bi2Fe4O13Cl2 (n = 4) are built as a stacking of truncated A(n+1)B(n)O(3n-1) perovskite blocks and alpha-PbO-type [A(2)O(2)](2+) (A = Pb, Bi) blocks combined with chlorine sheets. The alternation of these structural blocks can be represented as an intergrowth between the hematophanite and Sullen-type structural blocks. The crystal and-Magnetic structures of Pb5BiFe3O10Cl2 and Pb5Bi2Fe4O13Cl2 were investigated in the temperature range of 1.5-700 K using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy. Both compounds crystallize in the I4/mmm space group with the unit cell parameters a approximate to a(p) approximate to 3.92 angstrom (a unit-cell parameter of the perovskite-structure), c approximate to 43.0 angstrom for the n = 3 member and c approximate to 53.5 angstrom for the n = 4 member. Despite the large separation between the slabs containing the Fe3+ ions (nearly 14 angstrom), long-range antiferromagnetic order sets in below similar to 600 K with the G-type arrangement of the Fe magnetic moments aligned along the c-axis. The possibility of mixing d(0) and d(n) cations at the B sublattice of these structures was also demonstrated by preparing the Ti-substituted n = 4 member Pb6BiFe3TiO13Cl2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353865800028	Publication Date	2015-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:126060			Serial	1807
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